3D structure for 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide (DB07624)

24856362
  -OEChem-10051721063D

56 58  0     1  0  0  0  0  0999 V2000
    0.1233   -2.5753    0.3059 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    2.3390    1.2453 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    2.5508   -0.8963 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    2.7346   -0.0795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9853   -0.3240    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -3.5724   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -2.9378    1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    0.1539    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.5935    0.0117 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0040   -1.3387   -0.0905 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0232    1.7893    1.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    1.4891   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1673    1.1251   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    2.4937   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    1.7178   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    0.8876    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -0.5429   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.9951    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.7549   -0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9591   -0.1632    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -2.8910   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -1.6658    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -1.2539   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -1.3576    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -0.2256   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -0.5338   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -0.6376    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    0.5434   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0529    2.0551    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.3068   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111    0.4506   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.0445   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2534    2.7298   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    3.3265   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    2.6198    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.9494   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -0.2550   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -0.8554   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    1.3361   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    1.8288    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.0859    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    0.1928    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -0.4489    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -3.8529   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -3.0100   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -2.7058   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219    1.4814    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745    2.7861    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.4804   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.6620    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.2166   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -0.4002    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    0.7430   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643   -0.7644   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.7520   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.8095    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  8 28  1  0  0  0  0
  8 56  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1

> <INCHI_KEY>
YJFULAYRAKPBCY-DYVFJYSZSA-N

> <FORMULA>
C19H26F3N3O4S

> <MOLECULAR_WEIGHT>
449.488

> <EXACT_MASS>
449.15961164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5827363392756664

> <JCHEM_AVERAGE_POLARIZABILITY>
42.753548420400996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(3R)-3-methyl-4-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzenesulfonyl}piperazin-1-yl]methyl}cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.3617416373333329

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.489801460481608

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.632664142240179

> <JCHEM_PKA_STRONGEST_BASIC>
7.14547774934143

> <JCHEM_POLAR_SURFACE_AREA>
103.93999999999998

> <JCHEM_REFRACTIVITY>
104.93209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide (DB07624)

Structure for 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide (DB07624)