3D structure for 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate

10393637
  -OEChem-10261720123D

75 79  0     1  0  0  0  0  0999 V2000
    6.5096    2.0222    1.1162 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.6997    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3563    3.0172   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2681    0.4497   -1.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -3.3280    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731    2.4960    0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    3.3831    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522    1.4270    1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.1734    0.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -3.8153   -1.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    0.9845    1.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    2.3799   -0.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8745    2.1205    0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6437    1.3963   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9784    3.4073    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3348    2.8930    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8105    0.7325   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -2.2996    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -2.9688    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -2.8492   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.8534   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -2.7223    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -1.2758    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -3.8951   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -2.4244   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -1.4075   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -1.6565    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -4.6357   -2.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -2.0211    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.3292    1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -1.0274    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.3156    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.6645    1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    1.3520    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    1.9068   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085    0.7363   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -4.0054    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    3.0165   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    0.6732   -2.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052   -0.4679   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774    2.9535   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.7818   -3.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    2.8968   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6836    1.4385    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7486    1.1360   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4874    0.4717    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861    3.5531    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1179    4.3764    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9855    3.7196    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1945    2.2215    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6466    2.4833   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.5450    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -2.3855    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -3.6444    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.8355    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -4.6024   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -2.8626   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -1.1125   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -5.2133   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -5.3132   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -3.9787   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -0.0406    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -1.3315    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    1.7051    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    0.0794    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -3.7915    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   -3.7117    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -5.0809    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    3.9406   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296   -0.2306   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -1.3352   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.7698    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991   -0.3133    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5699    3.8163   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556    1.7329   -4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 51  1  0  0  0  0
  4 17  2  0  0  0  0
  5 29  1  0  0  0  0
  5 37  1  0  0  0  0
  6 34  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 52  1  0  0  0  0
 10 20  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 11 34  1  0  0  0  0
 11 65  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  2  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 62  1  0  0  0  0
 31 32  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 64  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 41  1  0  0  0  0
 38 69  1  0  0  0  0
 39 42  1  0  0  0  0
 39 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 42  2  0  0  0  0
 41 74  1  0  0  0  0
 42 75  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01791

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C(=O)OC1([H])C([H])([H])C([H])([H])C([H])(O)C1([H])[H])C1=C([H])C2=C(C([H])=C1[H])N(C([H])=C2C([H])([H])C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C(=O)N([H])S(=O)(=O)C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O7S/c1-19-6-4-5-7-29(19)42(38,39)33-30(36)21-9-8-20(28(15-21)40-3)14-22-18-34(2)27-13-10-23(16-26(22)27)32-31(37)41-25-12-11-24(35)17-25/h4-10,13,15-16,18,24-25,35H,11-12,14,17H2,1-3H3,(H,32,37)(H,33,36)

> <INCHI_KEY>
OPQKYGDYABHOST-UHFFFAOYSA-N

> <FORMULA>
C31H33N3O7S

> <MOLECULAR_WEIGHT>
591.68

> <EXACT_MASS>
591.203921589

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
63.37976513806781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.944232375999999

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.930541287314117

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.28529686817904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0821446939862591

> <JCHEM_POLAR_SURFACE_AREA>
135.95999999999998

> <JCHEM_REFRACTIVITY>
160.2027999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate

> <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 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate

Structure for 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate