CompChem-Database: compound details

CompChem-Database: details for selected entry

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

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