3D structure for 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE (DB08488)

447360
  -OEChem-10051721213D

45 48  0     1  0  0  0  0  0999 V2000
   -9.7949    0.4524   -0.2199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.6078   -0.0611 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2344   -1.0493   -0.2942 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    1.9273   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -2.5106    1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -2.1449   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.2316    0.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.6160    0.1851 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.4106    1.1528   -0.6301 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261   -1.4633   -0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.2905    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -0.1189    1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    0.4558   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    2.0020    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.2504   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    1.1597    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    0.3308    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    0.3083   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.2231    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.5076    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -0.0233   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -1.1215    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -1.0264   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -0.9206   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421   -0.2514   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    1.0958    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2321    1.4974    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0831    0.4297   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.7452    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -0.5915    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -0.8971    2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.7320    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    1.1748   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.0083   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    2.3414    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    2.8979    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    1.6804   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    0.1344    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    0.5411    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    0.3851   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248   -1.5801    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -2.0957   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994   -1.2419   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    1.7909    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5679    2.5200    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08488

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(S1)\C=C\S(=O)(=O)N1CCN(CC2=CC3=C(N2)C=CN=C3)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+

> <INCHI_KEY>
PLWVUIRWJVKSSD-XBXARRHUSA-N

> <FORMULA>
C18H17ClN4O3S2

> <MOLECULAR_WEIGHT>
436.936

> <EXACT_MASS>
436.043059517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9551685142804223

> <JCHEM_AVERAGE_POLARIZABILITY>
43.410894738897845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-({1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)piperazin-2-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.402943165666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.021566882572117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899626764596713

> <JCHEM_PKA_STRONGEST_BASIC>
8.328498144393603

> <JCHEM_POLAR_SURFACE_AREA>
86.37

> <JCHEM_REFRACTIVITY>
107.79129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE (DB08488)

Structure for 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE (DB08488)