3D structure for 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE (DB07847)

6852168
  -OEChem-10051721103D

55 58  0     1  0  0  0  0  0999 V2000
    6.4453   -2.6091    1.8449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    2.4164   -1.7844 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    0.1068    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -2.8099   -2.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -0.5348    0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    3.8393   -1.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.8577   -3.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.7832    1.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    1.9330   -0.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -1.7384   -0.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    2.2320    0.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2387    2.9834    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    1.8878    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.3842    1.9587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1357    0.9109    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -0.8886    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -0.0566    3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -2.2793   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -2.2696   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.1807   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -2.1661   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    1.5581   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    0.2853   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    2.1734    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -0.4098   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.2053    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    1.4975    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -1.7020   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -0.4897    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -2.3780   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404   -1.7730    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    2.7844    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    3.5575    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    3.6803   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    1.6016   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    2.1985    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.1198    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    1.2490   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    0.6564    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -0.9627    3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    0.3771    3.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -3.3351    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.8235    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.7492   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -3.3204   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588   -2.6917   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -1.1373   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.1203   -2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   -2.6629   -3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -0.1899   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    3.1736    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.9903    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -2.1945   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091   -0.0233    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -3.3774   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  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 11  1  0  0  0  0
  9 38  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1

> <INCHI_KEY>
ICLOZQFWTRAYPX-LIRRHRJNSA-N

> <FORMULA>
C21H24ClN3O5S

> <MOLECULAR_WEIGHT>
465.95

> <EXACT_MASS>
465.11251929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009171192531764753

> <JCHEM_AVERAGE_POLARIZABILITY>
46.141643839996505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.0839146103333337

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.952140362284887

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.037176166924814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148441697055195

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
115.97809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-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 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE (DB07847)

Structure for 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE (DB07847)