3D structure for 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE (DB07405)

9886249
  -OEChem-10051721023D

44 47  0     0  0  0  0  0  0999 V2000
   -3.8875    1.8944    2.5967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.1776   -2.3204 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.5626    1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -1.5324    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    0.1000    1.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.2804   -0.8197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -1.5061   -2.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    0.0225   -1.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    2.7724   -1.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -0.6624    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -1.8078    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.2817   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -2.5040    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -0.4649   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    0.5550    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -0.9219   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043    0.0973   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.6717    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    1.4708    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    0.5794   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.6739    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597    1.9444    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    1.5022   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.4755    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -0.8564   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.4034    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    1.1325   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    2.0351   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -2.5499    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -1.4056    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    0.8382    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    1.0295   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -3.2513    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -3.0341   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -0.9356   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    0.2479   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    0.4837    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -2.2024   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -1.2815   -2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644    2.6554    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.8713   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.6599    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -1.7372   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    2.3071    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2(CCN(CC2)C(=O)C2=CC=C(N=C2)C#N)NC2=C(F)C=CC(F)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)

> <INCHI_KEY>
GIZYIOOBBUHOBS-UHFFFAOYSA-N

> <FORMULA>
C19H16F2N6O

> <MOLECULAR_WEIGHT>
382.3667

> <EXACT_MASS>
382.135365574

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05134571198409078

> <JCHEM_AVERAGE_POLARIZABILITY>
36.79097767175436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4'-amino-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazolin]-1-yl}carbonyl)pyridine-2-carbonitrile

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.7573011370000002

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877670614445433

> <JCHEM_PKA_STRONGEST_BASIC>
5.74505802588484

> <JCHEM_POLAR_SURFACE_AREA>
107.4

> <JCHEM_REFRACTIVITY>
98.8032

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-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 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE (DB07405)

Structure for 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE (DB07405)