3D structure for (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE (DB07222)

6920596
  -OEChem-10051720583D

46 48  0     1  0  0  0  0  0999 V2000
   -4.3307    3.3908   -0.8747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7494   -2.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    0.6987   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -0.7510   -0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.9278    0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    0.0122   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.5106   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.4555    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -0.8360    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -1.4645    0.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6898    2.3338   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.3709    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    1.8644    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -2.2508   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -1.5648   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.4260    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.2497    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.9010    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.0689   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -0.2164    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -2.3221    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.7536   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    1.1109   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.1667   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    1.7332    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    1.8344   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.5149    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -0.3732    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.1389    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -1.5096    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -2.1307    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    3.3921   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    2.2548   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070    0.1788   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    0.0553    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    2.4297    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    2.0770    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -2.2353   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -3.2860   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -1.8950    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    1.6257   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204   -0.7017    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.9816    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -2.4337    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   -2.6696    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996    1.6319   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07222

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1

> <INCHI_KEY>
RJWMDETWDDESBP-ZDUSSCGKSA-N

> <FORMULA>
C18H23ClN2O2

> <MOLECULAR_WEIGHT>
334.84

> <EXACT_MASS>
334.144805697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7040141877085123e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.476203999684884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.373757235666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.749788857430135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1239918402606348

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.37800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 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 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE (DB07222)

Structure for (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE (DB07222)