CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193049 (2535506)

Formula C₂₁H₁₆FNO₃

MW 349.36

InChIKey LAIGVNOGWJFSOX-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.7921

PSA 66.4

MR 99.597

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.30412

PM7_Total_Energy_ev -4332.95319

PM7_Electronic_Energy_ev -30745.4574

PM7_Dipole_Debye 2.71106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 359.85

PM7_COSMO_Volue_cubic_ang 406.53

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 3.3522228440853095

OPENEYE_Name 5-fluoro-2-[[(~{E})-2-methyl-3-(2-naphthyl)prop-2-enoyl]amino]benzoic acid

SMILES c1ccc2cc(ccc2c1)C=C(C(=O)Nc3ccc(cc3C(=O)O)F)C

Canonical_SMILES Fc1ccc(c(c1)C(=O)O)NC(=O)/C(=C/c1ccc2c(c1)cccc2)/C

InChI 1/C21H16FNO3/c1-13(10-14-6-7-15-4-2-3-5-16(15)11-14)20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C21H16FNO3/c1-13(10-14-6-7-15-4-2-3-5-16(15)11-14)20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)/b13-10+

AuxInfo 1/1/N:21,1,2,3,4,6,5,8,7,17,9,10,19,13,11,12,16,14,15,20,18,26,22,24,23,25/E:(25,26)/F:21,1,2,3,4,6,5,8,7,17,9,10,19,13,11,12,16,14,15,20,18,26,22,24,25,23/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s10;s7d14;s8d10;s13;s14;w17;s19;s19;s15s20;d18;d20;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s21;s21;s21;s22;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;7.5833,4.384,0;8.4537,4.8869,0;2.6012,1.5124,0;9.3216,3.3846,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;8.4512,2.8817,0;7.5865,3.384,0;9.3273,4.3897,0;4.9888,1.8833,0;8.45,1.8817,0;4.9885,2.8833,0;5.8544,3.3835,0;4.1224,3.3831,0;6.7206,2.8838,0;7.5834,1.3827,0;5.8542,4.3835,0;9.3155,1.3807,0;10.1932,4.8899,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;7.1499,4.6333,0;8.4521,5.3869,0;2.5999,2.0124,0;9.7539,3.1334,0;5.4219,1.6334,0;4.3723,3.8162,0;3.8725,2.95,0;3.6893,3.633,0;6.7207,2.3838,0;9.3149,.8807,0;

Duplicates CHEMBL5193049

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193049.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193049.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193049.sdf

Formula	C₂₁H₁₆FNO₃
MW	349.36
InChIKey	LAIGVNOGWJFSOX-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.7921
PSA	66.4
MR	99.597
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.30412
PM7_Total_Energy_ev	-4332.95319
PM7_Electronic_Energy_ev	-30745.4574
PM7_Dipole_Debye	2.71106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	359.85
PM7_COSMO_Volue_cubic_ang	406.53
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	3.3522228440853095
OPENEYE_Name	5-fluoro-2-[[(~{E})-2-methyl-3-(2-naphthyl)prop-2-enoyl]amino]benzoic acid
SMILES	c1ccc2cc(ccc2c1)C=C(C(=O)Nc3ccc(cc3C(=O)O)F)C
Canonical_SMILES	Fc1ccc(c(c1)C(=O)O)NC(=O)/C(=C/c1ccc2c(c1)cccc2)/C
InChI	1/C21H16FNO3/c1-13(10-14-6-7-15-4-2-3-5-16(15)11-14)20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C21H16FNO3/c1-13(10-14-6-7-15-4-2-3-5-16(15)11-14)20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)/b13-10+
AuxInfo	1/1/N:21,1,2,3,4,6,5,8,7,17,9,10,19,13,11,12,16,14,15,20,18,26,22,24,23,25/E:(25,26)/F:21,1,2,3,4,6,5,8,7,17,9,10,19,13,11,12,16,14,15,20,18,26,22,24,25,23/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s10;s7d14;s8d10;s13;s14;w17;s19;s19;s15s20;d18;d20;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s21;s21;s21;s22;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;7.5833,4.384,0;8.4537,4.8869,0;2.6012,1.5124,0;9.3216,3.3846,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;8.4512,2.8817,0;7.5865,3.384,0;9.3273,4.3897,0;4.9888,1.8833,0;8.45,1.8817,0;4.9885,2.8833,0;5.8544,3.3835,0;4.1224,3.3831,0;6.7206,2.8838,0;7.5834,1.3827,0;5.8542,4.3835,0;9.3155,1.3807,0;10.1932,4.8899,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;7.1499,4.6333,0;8.4521,5.3869,0;2.5999,2.0124,0;9.7539,3.1334,0;5.4219,1.6334,0;4.3723,3.8162,0;3.8725,2.95,0;3.6893,3.633,0;6.7207,2.3838,0;9.3149,.8807,0;
Duplicates	CHEMBL5193049
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193049.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193049.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193049.sdf