CompChem-Database: details for selected entry

CHEMBL100365_t1 (388)

FormulaC13H13N3O
MW227.27
InChIKeyLSIGCJUZUYMUAK-YAQRNVERNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms30
Number_Heavy_Atoms17
Number_Rings3
Number_Bonds32
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.18
logP2.0316
PSA50.68
MR69.0537
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol11.8151
PM7_Total_Energy_ev-2626.07611
PM7_Electronic_Energy_ev-17016.08611
PM7_Dipole_Debye4.26878
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-8.732
PM7_LUMO_Energy_ev-1.181
PM7_COSMO_Area_square_ang250.02
PM7_COSMO_Volue_cubic_ang267.07
PM7_Electron_Affinity_ev1.181
PM7_Ionization_Energy_ev8.732
PM7_Energy_Gap_ev7.551
PM7_Global_Hardness_ev3.7755
PM7_Global_Softness_ev0.2648655807177857
PM7_Chemical_Potential_ev-4.9565
PM7_Electronigativity_ev4.9565
PM7_Back_Donation_Energy_ev-0.943875
PM7_Electrophilicity_ev3.25346209111376
OPENEYE_Name3,7,8-trimethyl-1~{H}-imidazo[4,5-b]quinolin-2-one
SMILESc1cc2c(cc3c(n2)n(c(=O)[nH]3)C)c(c1C)C
Canonical_SMILESCc1ccc2c(c1C)cc1c(n2)n(c(=O)[nH]1)C
InChI1/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)/f/h15H
InChI_3D1S/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)
AuxInfo1/1/N:11,12,13,1,2,3,5,6,4,7,8,9,10,14,15,16,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s4d5;s2s4;s3;d8;;s5;s6;;d7s9;s8s10;s9s10s13;d10;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;.8679,-.4978,0;2.6012,1.5124,0;1.7357,1.0057,0;0,1.0057,0;.8679,1.5135,0;1.7371,0,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-.8675,1.5032,0;.8679,2.5135,0;4.7394,-1.2654,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;6.0234,.5007,0;-.4327,-.2506,0;.8677,-.9978,0;2.6005,2.0124,0;-.6187,1.9369,0;-1.3012,1.7519,0;-1.1162,1.0695,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;5.215,-1.111,0;4.2638,-1.4197,0;4.8937,-1.7409,0;4.586,1.792,0;
DuplicatesCHEMBL100365_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.sdf