3D structure for 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one (DB08316)

3137930
  -OEChem-10051721183D

27 28  0     0  0  0  0  0  0999 V2000
    0.1216   -2.5874    0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    2.0736    0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    0.5590   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -1.7585   -0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.2213   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.3139    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -1.1564    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.4969    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    0.2405   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    1.0130    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.4399    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.2924    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -0.4655   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    1.7820   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.4175    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    2.2846    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -1.9480   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.2412    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -0.2645    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    0.4947    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.4732    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.2169   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.0352   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.5131   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    2.6238   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.8094   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -2.4895   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08316

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CC(=O)C2=C(N)N=CN=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)

> <INCHI_KEY>
DYPFWRCGECJCBK-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O

> <MOLECULAR_WEIGHT>
191.2297

> <EXACT_MASS>
191.105862053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0073235425188329095

> <JCHEM_AVERAGE_POLARIZABILITY>
20.026469094255397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.2341280623333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.7117216728348

> <JCHEM_PKA_STRONGEST_BASIC>
3.9021258848054488

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
54.6048

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 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 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one (DB08316)

Structure for 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one (DB08316)