3D structure for 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID (DB07827)

10224181
  -OEChem-10051721093D

52 55  0     0  0  0  0  0  0999 V2000
   -0.6409   -0.1634   -1.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -2.9743    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    4.6977    0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    3.4682    1.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -1.5608   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -3.1738    0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -2.7391    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -1.7086   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -0.9453   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -1.0682   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -2.6002   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.2281   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -1.2659   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -3.3190    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -4.2558    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -1.8526    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.8791    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    0.0234   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    1.4982   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672    1.1104    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    2.5851   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    2.3911    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -1.4015    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -0.5436   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    3.5245    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.0163   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    0.9517   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    1.7627   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.4949    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    3.1470   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468    2.8793    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    3.7053    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -1.6881   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -0.6205   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.4619   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -4.1245    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -3.9518    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -5.1590    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -4.4942    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -3.3519    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -0.9644   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    1.6669   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    0.9387    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    3.5651   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720   -1.0361    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -0.8423   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    1.3382   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    0.8607    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    3.7903   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    3.3142    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    4.7832    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    5.4554    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 25  1  0  0  0  0
  3 52  1  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  3  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07827

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)N(CC2=CC=C(C=C2)C(O)=O)C(=O)C2=C1C=CC(=C2)C#CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)

> <INCHI_KEY>
FLTYDFYSVZBKOB-UHFFFAOYSA-N

> <FORMULA>
C26H20N2O4

> <MOLECULAR_WEIGHT>
424.448

> <EXACT_MASS>
424.142307138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988395360380424

> <JCHEM_AVERAGE_POLARIZABILITY>
45.68184709547238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methyl}benzoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.782383759

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065135933798294

> <JCHEM_PKA_STRONGEST_BASIC>
-7.44645745774806

> <JCHEM_POLAR_SURFACE_AREA>
77.92000000000002

> <JCHEM_REFRACTIVITY>
119.02660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-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 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID (DB07827)

Structure for 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID (DB07827)