3D structure for 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE (DB08588)

23647311
  -OEChem-10051721233D

48 51  0     1  0  0  0  0  0999 V2000
   -1.1830    2.5617    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -1.7052   -0.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    0.4595    0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -5.0233    1.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.0704   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    1.2933    2.4975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -4.0804    0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4254   -4.2199   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.6480    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -3.1781   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.7664   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -0.7838    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    0.7366    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    1.4626    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.1275   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.1245    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.3688    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    2.0425    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -0.4526   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.7168    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.6068   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.7052    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    0.4583   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    2.3028   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    2.1927   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.5407   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    1.4830    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -4.3146    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -2.5433    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.4190    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -5.2245   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -4.0893   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -3.2431   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -3.3985   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -1.4841   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.0695   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -5.9765    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -4.9572    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.1769    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.4263    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    3.0197    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -1.4223   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.3693   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890    2.4143    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988    0.1944   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    2.5802   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.3793   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    2.9970   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 27  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08588

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(N)CCCN(C1)C1=NC2=C(C=CC=C2)C(=O)N1CC1=C(C=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1

> <INCHI_KEY>
OYNURZXTLNNKAP-QGZVFWFLSA-N

> <FORMULA>
C21H21N5O

> <MOLECULAR_WEIGHT>
359.4243

> <EXACT_MASS>
359.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9813429109152831

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38942531961017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.5094731983333327

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.165327240708628

> <JCHEM_POLAR_SURFACE_AREA>
85.72000000000001

> <JCHEM_REFRACTIVITY>
106.6499

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE (DB08588)

Structure for 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE (DB08588)