CompChem-Database: details for selected entry

CHEMBL100112_t0 (117)

FormulaC10H9NO3
MW191.19
InChIKeyWESHEVMBMNIKSZ-WXRBYKJCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms23
Number_Heavy_Atoms14
Number_Rings2
Number_Bonds24
Rotat_Bonds1
Unbranched_Chain2
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP0.3
logP1.3581
PSA55.4
MR53.4552
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-89.81444
PM7_Total_Energy_ev-2421.82913
PM7_Electronic_Energy_ev-13104.1917
PM7_Dipole_Debye5.43396
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-8.974
PM7_LUMO_Energy_ev-1.086
PM7_COSMO_Area_square_ang209.08
PM7_COSMO_Volue_cubic_ang213.16
PM7_Electron_Affinity_ev1.086
PM7_Ionization_Energy_ev8.974
PM7_Energy_Gap_ev7.888
PM7_Global_Hardness_ev3.944
PM7_Global_Softness_ev0.2535496957403651
PM7_Chemical_Potential_ev-5.03
PM7_Electronigativity_ev5.03
PM7_Back_Donation_Energy_ev-0.986
PM7_Electrophilicity_ev3.207517748478702
OPENEYE_Name6-methoxy-1~{H}-quinoline-2,4-dione
SMILESc1cc(cc2c1NC(=O)CC2=O)OC
Canonical_SMILESCOc1ccc2c(c1)C(=O)CC(=O)N2
InChI1/C10H9NO3/c1-14-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-4H,5H2,1H3,(H,11,13)/f/h11H
InChI_3D1S/C10H9NO3/c1-14-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-4H,5H2,1H3,(H,11,13)
AuxInfo1/1/N:10,2,1,3,9,6,4,5,7,8,11,12,13,14/F:m/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s7s8;;s5s8;d7;d8;s6s10;s1;s2;s3;s9;s9;s10;s10;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;-1.732,-.0025,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3535,1.4968,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.614,2.0125,0;
DuplicatesCHEMBL100112_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.sdf