3D structure for 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One (DB02873)

4630909
  -OEChem-10051720043D

53 57  0     0  0  0  0  0  0999 V2000
   -2.5873   -1.9240   -2.7408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -0.8876    2.5896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -0.2408    2.2064 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378   -1.2387   -0.3944 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -3.9411    0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    3.0618   -0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    5.8495    0.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -1.6974    0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -3.2818    0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    3.5844    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    4.0356   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    1.7109   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -0.9853   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    4.8641    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    5.3002   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -0.6437    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.0096   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    0.7234    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    1.3543   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -2.4198    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -0.3157   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -3.0233    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -1.3805   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -0.4298    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -0.5117   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -1.4565   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -0.9988    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -0.7422    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -0.8241   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -1.1504   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -0.6926    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343   -0.9392   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856   -0.7684   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    3.7850    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    2.8609    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    3.6182   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    4.2968   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    4.6344    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    5.2939    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    6.0520   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    5.0845   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    1.0354    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    2.1096   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    6.6847   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -2.7541   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.6034    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -4.2229    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.4261   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -0.8315    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -0.9778   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234   -1.2041   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804   -0.3926    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328   -0.5298   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 44  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 47  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 28 49  1  0  0  0  0
 29 32  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  2  0  0  0  0
 30 51  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02873

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C(F)=C1)C1=C2CNC(=O)N(C2=CC(=C1)N1CCNCC1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)

> <INCHI_KEY>
YAWZIQKDHQIHOS-UHFFFAOYSA-N

> <FORMULA>
C24H20Cl2F2N4O

> <MOLECULAR_WEIGHT>
489.345

> <EXACT_MASS>
488.098223106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9863835569556026

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25379844361985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
5.087172621666666

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.378939967543493

> <JCHEM_PKA_STRONGEST_BASIC>
8.859982180482058

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
126.30509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One (DB02873)

Structure for 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One (DB02873)