CompChem-Database: details for selected entry

CHEMBL100478_t0 (496)

FormulaC15H8ClNO2
MW269.69
InChIKeyYARRWRGFGLDHGR-GPQMBLKYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms27
Number_Heavy_Atoms19
Number_Rings4
Number_Bonds30
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.54
logP4.4932
PSA46.26
MR76.054
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol9.82446
PM7_Total_Energy_ev-2992.5601
PM7_Electronic_Energy_ev-18890.9912
PM7_Dipole_Debye3.9381
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-8.975
PM7_LUMO_Energy_ev-1.554
PM7_COSMO_Area_square_ang262.68
PM7_COSMO_Volue_cubic_ang282.8
PM7_Electron_Affinity_ev1.554
PM7_Ionization_Energy_ev8.975
PM7_Energy_Gap_ev7.421
PM7_Global_Hardness_ev3.7105
PM7_Global_Softness_ev0.2695054574855141
PM7_Chemical_Potential_ev-5.2645
PM7_Electronigativity_ev5.2645
PM7_Back_Donation_Energy_ev-0.927625
PM7_Electrophilicity_ev3.7346665206845437
OPENEYE_Name9-chlorobenzofuro[2,3-b]quinolin-11-ol
SMILESc1ccc2c(c1)c3c(c4cc(ccc4nc3o2)Cl)O
Canonical_SMILESClc1ccc2c(c1)c(O)c1c(n2)oc2c1cccc2
InChI1/C15H8ClNO2/c16-8-5-6-11-10(7-8)14(18)13-9-3-1-2-4-12(9)19-15(13)17-11/h1-7H,(H,17,18)/f/h18H
InChI_3D1S/C15H8ClNO2/c16-8-5-6-11-10(7-8)14(18)13-9-3-1-2-4-12(9)19-15(13)17-11/h1-7H,(H,17,18)
AuxInfo1/1/N:1,2,3,5,6,4,7,14,8,9,11,12,10,13,15,19,16,18,17/F:m/rA:27nCCCCCCCCCCCCCCCNOOClHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s8;s4d9;d5s8;s9d10;s6d7;s10;s11d15;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;;.8754,-1.5086,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;1.7424,.0018,0;5.2154,.0036,0;2.6102,-1.5042,0;.0042,-1.0111,0;3.4792,.0014,0;2.6115,.5047,0;4.3407,.5126,0;2.6114,-2.5042,0;-.8596,-1.5149,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;-.4336,.249,0;.8772,-2.0086,0;3.0448,-2.7537,0;
DuplicatesCHEMBL100478_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t0.sdf