3D structure for N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine (DB08055)

44563262
  -OEChem-10051721133D

36 39  0     0  0  0  0  0  0999 V2000
   -4.8694    1.4248    1.6276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    1.1426   -0.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    0.7863    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.7201    0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    3.2690   -0.8631 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.4719   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.1366    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.4850    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.5608    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -1.0059    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    2.2637   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.7842   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.0960   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.1133   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -0.4107    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154   -1.5158   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -0.8130    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687    0.0908    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -1.1844   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -1.3656    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046   -0.8107    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -2.0862   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.8993   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -2.0224    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    2.2919   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    3.4072   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.7583    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -1.2361   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    0.0190    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -1.9458   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -0.6959    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.3452   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.6788    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -0.6794    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932   -2.9297   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036   -2.6004   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(NC2=NC=C(N3C=NC=C23)C2=CC=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)

> <INCHI_KEY>
NNBICZMPIJMWGC-UHFFFAOYSA-N

> <FORMULA>
C18H13ClN4

> <MOLECULAR_WEIGHT>
320.776

> <EXACT_MASS>
320.082874143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.17497641941844955

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52211935178991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.399387701

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.771403375045868

> <JCHEM_PKA_STRONGEST_BASIC>
6.326513657066323

> <JCHEM_POLAR_SURFACE_AREA>
42.22

> <JCHEM_REFRACTIVITY>
92.798

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-03 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 N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine (DB08055)

Structure for N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine (DB08055)