3D structure for 2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One (DB04239)

6323390
  -OEChem-10051720313D

38 40  0     0  0  0  0  0  0999 V2000
    1.9316    0.3726    1.1364 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -1.2434    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.7470   -0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -2.6808    0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    4.0872   -1.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -4.0241   -0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    0.6635   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.4380   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -0.2281    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390    2.1586    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    1.9581   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.0667    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.4939   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    3.5450    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.4202    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -2.7989   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.1869    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.8972   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.1213    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -1.0435   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    0.9751    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688   -0.1074   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    2.8150   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    1.2303    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.3626   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.3604   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.9198   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322    3.5599    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    4.1973    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    5.0372   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    3.5515   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -4.8828   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -4.1078   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.6487   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.9730    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -1.8878   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.7038    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -0.2216   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC(CSC2=CC=CC=C2)=C2N=C(N)NC(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)

> <INCHI_KEY>
CBFXRTSHUMEYKQ-UHFFFAOYSA-N

> <FORMULA>
C16H16N4OS

> <MOLECULAR_WEIGHT>
312.389

> <EXACT_MASS>
312.104481844

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0064520206666911

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54128277381243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8717423616666662

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.391048077774874

> <JCHEM_PKA_STRONGEST_BASIC>
9.004450376563378

> <JCHEM_POLAR_SURFACE_AREA>
93.5

> <JCHEM_REFRACTIVITY>
92.0828

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One (DB04239)

Structure for 2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One (DB04239)