CHEMBL100418_t0 (444) |
Formula | C17H12FNO3 |
MW | 297.29 |
InChIKey | ZVNFWRUEDUKVTM-BDGWVKIONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 36 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.19 |
logP | 3.3736 |
PSA | 70.42 |
MR | 80.7048 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -104.4952 |
PM7_Total_Energy_ev | -3787.44247 |
PM7_Electronic_Energy_ev | -25643.46041 |
PM7_Dipole_Debye | 3.99408 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.939 |
PM7_LUMO_Energy_ev | -1.063 |
PM7_COSMO_Area_square_ang | 293.18 |
PM7_COSMO_Volue_cubic_ang | 334.43 |
PM7_Electron_Affinity_ev | 1.063 |
PM7_Ionization_Energy_ev | 8.939 |
PM7_Energy_Gap_ev | 7.876 |
PM7_Global_Hardness_ev | 3.938 |
PM7_Global_Softness_ev | 0.25393600812595224 |
PM7_Chemical_Potential_ev | -5.001 |
PM7_Electronigativity_ev | 5.001 |
PM7_Back_Donation_Energy_ev | -0.9845 |
PM7_Electrophilicity_ev | 3.175469908583037 |
OPENEYE_Name | 2-[2-(2-fluorophenyl)-4-hydroxy-8-quinolyl]acetic acid |
SMILES | c1ccc(c(c1)c2cc(c3cccc(c3n2)CC(=O)O)O)F |
Canonical_SMILES | OC(=O)Cc1cccc2c1nc(cc2O)c1ccccc1F |
InChI | 1/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)/f/h20-21H |
InChI_3D | 1S/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) |
AuxInfo | 1/1/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:1,2,3,6,5,4,7,17,8,11,10,9,14,15,13,16,12,22,18,20,21,19/rA:34nCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;s4;d5;d6;d9s11;d8s9;d7s10;s8s10;;s11s16;s12d15;d16;s13;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s20;s21;/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;3.0299,-1.7577,0;.0047,4.5185,0; |
Duplicates | CHEMBL100418_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t0.sdf |