3D structure for N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE (DB07800)

24794406
  -OEChem-10051721093D

50 53  0     0  0  0  0  0  0999 V2000
   -6.5003   -3.0193   -2.4549 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.0446    2.1527 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -0.4069    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.4070    2.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    2.8590   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -1.6605    1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    1.4598    0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -1.3674    1.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -0.3216   -0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -1.7228    0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.1967    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    1.8142    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    1.5645    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    1.3880   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.2628   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    2.7995   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    1.9748   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    2.1339   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.0796   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    2.5497    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    1.5715   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.4832   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    3.1671   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -1.7798    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -1.2881    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568    0.0761   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -2.2018   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -1.8747    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875   -0.4398   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740   -1.4501    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -2.5902   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043   -2.1080   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -2.5454   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    1.1049    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    0.7692    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    3.3273   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -1.4888    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    3.1594   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.5569    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    2.8358    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.1996   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.5248    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    3.9340   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    0.8067   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.2309   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -2.6373    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775   -0.1250   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752   -1.8641    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.9251   -2.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032   -2.0496    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 24  1  0  0  0  0
  8 37  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 24  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 31  2  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  2  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07800

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CN=C(NS(=O)(=O)C2=C(NC(=O)C3=CC=C(C=C3)N3C=CC=CC3=O)C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)

> <INCHI_KEY>
MIJGLXFQYBTIFY-UHFFFAOYSA-N

> <FORMULA>
C23H17ClN4O4S

> <MOLECULAR_WEIGHT>
480.923

> <EXACT_MASS>
480.065903449

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8573973494199155

> <JCHEM_AVERAGE_POLARIZABILITY>
47.99905331248996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4588762846666663

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.499027504345225

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.220945644510418

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2389431263066388

> <JCHEM_POLAR_SURFACE_AREA>
108.47

> <JCHEM_REFRACTIVITY>
128.0467

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-03 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 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE (DB07800)

Structure for N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE (DB07800)