CompChem-Database: details for selected entry

CHEMBL100418_t1 (445)

FormulaC17H11FNO3
MW296.28
InChIKeyZVNFWRUEDUKVTM-OOTSZXTRNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms34
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds36
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP3.26
logP2.9613
PSA70.16
MR81.5075
ABS0.85
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-159.30231
PM7_Total_Energy_ev-3776.39759
PM7_Electronic_Energy_ev-25087.94331
PM7_Dipole_Debye8.96176
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.34
PM7_LUMO_Energy_ev1.706
PM7_COSMO_Area_square_ang290.79
PM7_COSMO_Volue_cubic_ang325.6
PM7_Electron_Affinity_ev-1.706
PM7_Ionization_Energy_ev5.34
PM7_Energy_Gap_ev7.046
PM7_Global_Hardness_ev3.523
PM7_Global_Softness_ev0.2838489923360772
PM7_Chemical_Potential_ev-1.817
PM7_Electronigativity_ev1.817
PM7_Back_Donation_Energy_ev-0.88075
PM7_Electrophilicity_ev0.4685621629293216
OPENEYE_Name2-[2-(2-fluorophenyl)-4-oxo-1~{H}-quinolin-8-yl]acetate
SMILESc1ccc(c(c1)c2cc(=O)c3cccc(c3[nH]2)CC(=O)[O-])F
Canonical_SMILESOC(=O)Cc1cccc2c1[nH]c(cc2=O)c1ccccc1F
InChI1/C17H12FNO3/c18-13-7-2-1-5-11(13)14-9-15(20)12-6-3-4-10(8-16(21)22)17(12)19-14/h1-7,9H,8H2,(H,19,20)(H,21,22)/p-1/fC17H11FNO3/h19H/q-1
InChI_3D1S/C17H12FNO3/c18-13-7-2-1-5-11(13)14-9-15(20)12-6-3-4-10(8-16(21)22)17(12)19-14/h1-7,9H,8H2,(H,19,20)(H,21,22)
AuxInfo1/1/N:1,2,3,6,5,4,7,17,8,11,10,9,14,15,13,16,12,22,18,20,19,21/E:(21,22)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCCNOOO-FHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;s4;d5;d6;d9s11;s8s9;d7s10;d8s10;;s11s16;s12s15;d16;d13;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;/rC:5.2246,2.9974,0;6.0909,2.4978,0;;.8707,-.4993,0;4.3559,2.502,0;0,1.0089,0;6.0885,1.4926,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;.8707,1.5185,0;1.7414,1.0089,0;2.6039,-.5053,0;5.2198,.987,0;3.4848,1.0014,0;.8707,3.5185,0;.8707,2.5185,0;2.6125,1.5125,0;1.7367,4.0185,0;2.5983,-1.5053,0;.0047,4.0185,0;5.2174,-.013,0;5.2258,3.4974,0;6.5241,2.7474,0;-.4326,-.2506,0;.8712,-.9993,0;3.9238,2.7536,0;-.4338,1.2576,0;6.5216,1.2429,0;3.9121,-.2597,0;.3707,2.5185,0;1.3707,2.5185,0;2.614,2.0125,0;
DuplicatesCHEMBL100418_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.sdf