3D structure for N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] (DB02629)

445306
  -OEChem-12141915273D

88 93  0     1  0  0  0  0  0999 V2000
   -3.0908    5.0573   -0.0913 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -5.0538   -0.0521 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    3.6960   -2.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -3.6729   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.9350    0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -1.9288    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    1.1976    3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -1.2027    3.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    3.6717    1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -3.6865    1.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.4640    0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -2.4739    0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    3.4549    0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4590   -3.4669    0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3990    4.4052   -0.9725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3685   -4.3996   -0.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8388    4.8940   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -4.8884   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    2.8951    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -2.9085    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    3.7209   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074   -3.7245   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    0.4703    1.9715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6039   -0.4540    1.9747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7287    1.4544    0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7187   -1.4622    0.8193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2130    2.6525    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.6641    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    1.7750    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -1.7986    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    3.4411   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395   -3.4446   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    1.4783    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462   -1.5017    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    2.3050   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067   -2.3184   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    2.3608   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -2.3739   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    2.8551   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -2.8533   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    4.1980   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -4.1886   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    1.9685   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -1.9603   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    4.6541   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -4.6308   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671    2.4248   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -2.4026   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    3.7674   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -3.7378   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    4.0427    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -4.0677    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    5.2303   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -5.2252   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670    5.7712   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.0972   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -5.0770   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -5.7748   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -0.1471    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    0.1634    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    1.5942   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -1.6013   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.9095   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.9344   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    1.1398    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -1.1714    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    4.0854   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321   -4.0812   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    4.3282   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -4.2943   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.6034    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -0.6346    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    2.0608   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5487   -2.0743   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.7623    3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -1.7366    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    3.1560   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.5254   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -3.1816   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -1.5514   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    0.9224   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.9197   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179    5.6996   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -5.6704   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9776    1.7343   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -1.7073   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4703    4.1227   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -4.0822   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 15  1  0  0  0  0
  3 69  1  0  0  0  0
  4 16  1  0  0  0  0
  4 70  1  0  0  0  0
  5 25  1  0  0  0  0
  5 37  1  0  0  0  0
  6 26  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  1  0  0  0  0
  7 75  1  0  0  0  0
  8 24  1  0  0  0  0
  8 76  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 61  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 62  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 51  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 52  1  0  0  0  0
 15 17  1  0  0  0  0
 15 53  1  0  0  0  0
 16 18  1  0  0  0  0
 16 54  1  0  0  0  0
 17 21  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 22  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  2  0  0  0  0
 20 22  1  0  0  0  0
 20 30  2  0  0  0  0
 21 31  2  0  0  0  0
 22 32  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 29 33  1  0  0  0  0
 29 65  1  0  0  0  0
 30 34  1  0  0  0  0
 30 66  1  0  0  0  0
 31 35  1  0  0  0  0
 31 67  1  0  0  0  0
 32 36  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  2  0  0  0  0
 33 71  1  0  0  0  0
 34 36  2  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 39  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 40  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  2  0  0  0  0
 40 42  1  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 46  2  0  0  0  0
 43 47  1  0  0  0  0
 43 81  1  0  0  0  0
 44 48  1  0  0  0  0
 44 82  1  0  0  0  0
 45 49  1  0  0  0  0
 45 83  1  0  0  0  0
 46 50  1  0  0  0  0
 46 84  1  0  0  0  0
 47 49  2  0  0  0  0
 47 85  1  0  0  0  0
 48 50  2  0  0  0  0
 48 86  1  0  0  0  0
 49 87  1  0  0  0  0
 50 88  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LYHLPPXMBKMSSZ-JQFCFGFHSA-N/SDF?record_type=3d

> <SMILES>
O[C@H]([C@@H](O)[C@@H](OCC1=C(F)C=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1F)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1

> <INCHI_KEY>
LYHLPPXMBKMSSZ-JQFCFGFHSA-N

> <FORMULA>
C38H38F2N2O8

> <MOLECULAR_WEIGHT>
688.7137

> <EXACT_MASS>
688.259622612

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.157066126280845e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
70.01460910486863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.1521877493333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.125390213894399

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.597060362169643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0745269468515346

> <JCHEM_POLAR_SURFACE_AREA>
157.57999999999998

> <JCHEM_REFRACTIVITY>
177.84639999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] (DB02629)

Structure for N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] (DB02629)