3D structure for 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One (DB04004)

448017
  -OEChem-10051720263D

39 40  0     0  0  0  0  0  0999 V2000
   -1.9685   -0.6275    0.5751 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    0.8114    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    1.4623   -0.3443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384   -0.0672   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    2.3144    0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -3.8281    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    3.7284   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -0.9331   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    0.1360   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -0.7086   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.1252    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -0.2843    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -0.3582   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.2465   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -2.4981   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -1.4388    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    1.0333    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    2.4808   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    1.1658   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0599   -0.0170    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.1884   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -1.5376   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -1.2304    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    0.5152    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    0.5753   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   -1.1737   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -3.0790   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -1.6428    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    1.6705   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    1.4164   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    2.0234   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    1.0545   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9715    0.8164    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0090    0.0854    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -0.9491    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -4.5975   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -4.0128    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    4.5667   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.8497   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCSCC1=C2N=C(N)NC(=O)C2=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)

> <INCHI_KEY>
FDIXHXDLCOSDFY-UHFFFAOYSA-N

> <FORMULA>
C13H19N5OS

> <MOLECULAR_WEIGHT>
293.388

> <EXACT_MASS>
293.131030945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0346591355984236

> <JCHEM_AVERAGE_POLARIZABILITY>
32.130468111728646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.2981236169999997

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.397727833672008

> <JCHEM_PKA_STRONGEST_BASIC>
8.958621133444964

> <JCHEM_POLAR_SURFACE_AREA>
96.74

> <JCHEM_REFRACTIVITY>
86.6069

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 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 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One (DB04004)

Structure for 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One (DB04004)