3D structure for PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE (DB07614)

2763788
  -OEChem-10051721053D

25 27  0     0  0  0  0  0  0999 V2000
    0.3122   -0.7948   -0.0908 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    1.6696    0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -1.2186   -0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084   -1.3190   -0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    0.3943    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    0.0579   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.4430    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.0760    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    1.6394    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    0.8483    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.0363   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -1.2383    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.6825   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -1.5921    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -0.0533   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -0.6315   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    2.5732    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773    1.9209    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    2.0664   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.0267    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -2.0675   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    1.4300   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -2.6138    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.1596    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0108   -0.9068   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1C=CC(=N1)C1=CN=C(S1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)

> <INCHI_KEY>
NRAHRUHGPGBWSI-UHFFFAOYSA-N

> <FORMULA>
C12H9N3S

> <MOLECULAR_WEIGHT>
227.285

> <EXACT_MASS>
227.051717993

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1201827336656029e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.207124315910765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.990774611999999

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.571897614873778

> <JCHEM_PKA_STRONGEST_BASIC>
2.0436104727248074

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
74.6037

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-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 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE (DB07614)

Structure for PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE (DB07614)