CompChem-Database: details for selected entry

CHEMBL100101_t1 (103)

FormulaC13H7ClN4O2
MW286.68
InChIKeyGBYVBYNWLQCWMU-YAQRNVERNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms27
Number_Heavy_Atoms20
Number_Rings4
Number_Bonds30
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.44
logP2.4842
PSA76.19
MR73.8257
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol44.98842
PM7_Total_Energy_ev-3291.23514
PM7_Electronic_Energy_ev-20687.47496
PM7_Dipole_Debye3.52285
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-9.408
PM7_LUMO_Energy_ev-1.455
PM7_COSMO_Area_square_ang275.96
PM7_COSMO_Volue_cubic_ang294.27
PM7_Electron_Affinity_ev1.455
PM7_Ionization_Energy_ev9.408
PM7_Energy_Gap_ev7.953
PM7_Global_Hardness_ev3.9765
PM7_Global_Softness_ev0.2514774299006664
PM7_Chemical_Potential_ev-5.4315
PM7_Electronigativity_ev5.4315
PM7_Back_Donation_Energy_ev-0.994125
PM7_Electrophilicity_ev3.7094420030177293
OPENEYE_Name9-chloro-2-(3-furyl)-6~{H}-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESc1cc(cc2c1[nH]c(=O)n3c2nc(n3)c4ccoc4)Cl
Canonical_SMILESClc1ccc2c(c1)c1nc(nn1c(=O)[nH]2)c1cocc1
InChI1/C13H7ClN4O2/c14-8-1-2-10-9(5-8)12-16-11(7-3-4-20-6-7)17-18(12)13(19)15-10/h1-6H,(H,15,19)/f/h15H
InChI_3D1S/C13H7ClN4O2/c14-8-1-2-10-9(5-8)12-16-11(7-3-4-20-6-7)17-18(12)13(19)15-10/h1-6H,(H,15,19)
AuxInfo1/1/N:2,1,3,5,4,6,7,10,8,9,11,12,13,20,16,14,15,17,19,18/F:m/rA:27nCCCCCCCCCCCCCNNNNOOClHHHHHHH/rB:d1;;;d3;;s3d6;s4;s1d8;s2d4;s7;s8;;s11d12;d11;s9s13;s12s13s15;s5s6;d13;s10;s1;s2;s3;s4;s5;s6;s16;/rC:.8679,-.4978,0;;3.9143,4.38,0;.8679,1.5134,0;4.6604,5.0457,0;5.3163,3.5646,0;4.3198,3.4643,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;5.5275,4.5467,0;4.341,-.4975,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.4255,4.4856,0;.8679,2.0134,0;4.609,5.543,0;5.6496,3.1919,0;2.6037,-.9989,0;
DuplicatesCHEMBL100101_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.sdf