3D structure for 2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid (DB04016)

656932
  -OEChem-10051720263D

84 90  0     1  0  0  0  0  0999 V2000
    2.0323   -2.8461   -2.8204 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    3.1555    2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    1.3274    0.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    0.1339   -2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -2.5193   -3.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -4.3559   -2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -2.5098   -3.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    2.9681    0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.7838   -0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    3.1548   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.8387    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.9332   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    4.1641    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    2.3065   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    2.5762    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    1.8664    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.4165   -1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    1.4902    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    1.3638    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    0.4085   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.9039   -1.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8530    2.2418    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.3953   -1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    0.0745   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    1.9202    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593    1.4524    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    0.8202   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    0.1263    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -2.1837   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    0.3018   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.8369    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -1.0272    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545   -0.9565    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536    2.6659    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339    0.4988   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -1.7650   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -3.0682    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    0.3726   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    2.3323    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -3.2649    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    1.2509    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -1.9926    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.6398    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -2.1071   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -3.7214    3.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6413   -0.7807   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -3.9126    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1923   -2.0180   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -4.1404    3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    3.8728   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    4.7615    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    3.2149    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    1.5069   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.1385   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    4.5918    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    4.9093   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949    3.0105   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    1.4122   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    4.5008   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    3.0998   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    3.1602   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -2.2557   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.0864    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -0.7663   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    2.4260   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.0471    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887   -1.9838    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327    3.5154    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -1.2475   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999   -0.3425   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2767    1.3292   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -3.1287    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    2.9173    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.6675   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    0.9918    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -2.8067    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745   -3.0849    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -3.9099    3.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -2.8899   -4.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -5.0943   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -4.2391    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5642   -0.7121   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7646   -2.9154   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -4.6445    4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 23  2  0  0  0  0
  5 79  1  0  0  0  0
  6 80  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 50  1  0  0  0  0
 11 13  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 14  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 26  2  0  0  0  0
 19 28  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  2  0  0  0  0
 26 30  1  0  0  0  0
 26 65  1  0  0  0  0
 27 35  2  0  0  0  0
 28 32  2  0  0  0  0
 28 66  1  0  0  0  0
 29 31  1  0  0  0  0
 29 36  2  0  0  0  0
 30 33  1  0  0  0  0
 30 38  2  0  0  0  0
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 35 41  1  0  0  0  0
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 38 46  1  0  0  0  0
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 39 41  2  0  0  0  0
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 45 49  1  0  0  0  0
 45 78  1  0  0  0  0
 46 48  2  0  0  0  0
 46 82  1  0  0  0  0
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 48 83  1  0  0  0  0
 49 84  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04016

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C1CCN(CC1)C(=O)C1=CC2=CC=CC=C2C=C1)C(=O)C1=CC2=CC=CC=C2C=C1C(=O)[C@@H](C1=CC=CC2=CC=CC=C12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1

> <INCHI_KEY>
XUJQPDQURBZEGJ-KXQOOQHDSA-N

> <FORMULA>
C40H35N2O6P

> <MOLECULAR_WEIGHT>
670.6895

> <EXACT_MASS>
670.223273374

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1457114687803331

> <JCHEM_AVERAGE_POLARIZABILITY>
69.99363209111846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-2-(3-{methyl[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-(naphthalen-1-yl)-2-oxoethyl]phosphonic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.256691479333334

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069128106668423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5455909396554801

> <JCHEM_PKA_STRONGEST_BASIC>
-0.735062065513771

> <JCHEM_POLAR_SURFACE_AREA>
115.22

> <JCHEM_REFRACTIVITY>
190.42419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid (DB04016)

Structure for 2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid (DB04016)