3D structure for (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE (DB07188)

1283969
  -OEChem-10051720583D

43 45  0     1  0  0  0  0  0999 V2000
   -4.2865    3.2450   -1.0262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -1.1304    0.7168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -1.8923   -2.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.6404   -0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.7905   -0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.9680    0.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -0.0216   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    1.4786   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -0.4279    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -0.8219    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -1.4818    0.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7921    2.3107   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    0.4073    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    1.9024    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.3263   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.6571   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -0.4672    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -0.3088    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -0.9726    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.9866   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    1.6365   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.3228    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    0.9817   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -0.2447   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    1.7421    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    1.7565   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -1.4912    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -0.3003    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.1743    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.4567    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.1115    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444    3.3734   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    2.1872   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253    0.1742   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    0.1378    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    2.4706    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319    2.1600    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -2.3541   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -3.3462   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -1.9196    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -1.9896    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    1.5454   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110    1.4884   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07188

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1

> <INCHI_KEY>
YUFADRZDHJKVOT-NSHDSACASA-N

> <FORMULA>
C17H20Cl2N2O2

> <MOLECULAR_WEIGHT>
355.259

> <EXACT_MASS>
354.090183308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.244537341810076e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83916352383632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.464380522666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.36455311836194

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1242992028389662

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.1416

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 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 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE (DB07188)

Structure for (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE (DB07188)