CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186703 (2528577)

Formula C₂₀H₁₂F₃NO₃

MW 371.32

InChIKey WAWISSQZPGUGIC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.4479

PSA 67.26

MR 93.7008

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.75234

PM7_Total_Energy_ev -5086.61347

PM7_Electronic_Energy_ev -36867.87007

PM7_Dipole_Debye 7.66043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 332.34

PM7_COSMO_Volue_cubic_ang 410.15

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 3.5584662043429147

OPENEYE_Name (~{E})-2-oxo-3-(2-quinolyl)-4-[2-(trifluoromethyl)phenyl]but-3-enoic acid

SMILES c1ccc2c(c1)ccc(n2)C(=Cc3ccccc3C(F)(F)F)C(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)/C(=C/c1ccccc1C(F)(F)F)/c1ccc2c(n1)cccc2

InChI 1/C20H12F3NO3/c21-20(22,23)15-7-3-1-6-13(15)11-14(18(25)19(26)27)17-10-9-12-5-2-4-8-16(12)24-17/h1-11H,(H,26,27)/f/h26H

InChI_3D 1S/C20H12F3NO3/c21-20(22,23)15-7-3-1-6-13(15)11-14(18(25)19(26)27)17-10-9-12-5-2-4-8-16(12)24-17/h1-11H,(H,26,27)/b14-11+

AuxInfo 1/1/N:2,1,3,4,5,7,8,9,6,10,16,11,12,17,13,14,15,18,19,20,25,26,27,21,22,23,24/E:(21,22,23)(26,27)/F:2,1,3,4,5,7,8,9,6,10,16,11,12,17,13,14,15,18,19,20,25,26,27,21,22,24,23/E:(21,22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d6;d5s6;d7;d8s12;d9s11;s10;s12;s15w16;s17;s18;s13;s14d15;d18;d19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s24;/rC:;7.6081,3.3597,0;8.4744,2.8601,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.7394,2.8643,0;8.472,1.8549,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;6.737,1.8591,0;7.6033,1.3493,0;1.7414,1.0089,0;3.4848,1.0014,0;5.2168,.9922,0;4.3535,1.4968,0;4.3588,2.4968,0;3.4955,3.0014,0;7.6009,.3493,0;2.6125,1.5125,0;5.2275,2.9921,0;2.6268,2.506,0;3.5008,4.0014,0;8.6009,.3469,0;6.6009,.3517,0;7.5985,-.6507,0;-.4326,-.2506,0;7.6093,3.8597,0;8.9077,3.1097,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;6.3074,3.1159,0;8.9052,1.6052,0;.8707,2.0185,0;3.9121,-.2597,0;5.2142,.4922,0;3.0691,4.2537,0;

Duplicates CHEMBL5186703

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186703.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186703.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186703.sdf

Formula	C₂₀H₁₂F₃NO₃
MW	371.32
InChIKey	WAWISSQZPGUGIC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.4479
PSA	67.26
MR	93.7008
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.75234
PM7_Total_Energy_ev	-5086.61347
PM7_Electronic_Energy_ev	-36867.87007
PM7_Dipole_Debye	7.66043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	332.34
PM7_COSMO_Volue_cubic_ang	410.15
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	3.5584662043429147
OPENEYE_Name	(~{E})-2-oxo-3-(2-quinolyl)-4-[2-(trifluoromethyl)phenyl]but-3-enoic acid
SMILES	c1ccc2c(c1)ccc(n2)C(=Cc3ccccc3C(F)(F)F)C(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)/C(=C/c1ccccc1C(F)(F)F)/c1ccc2c(n1)cccc2
InChI	1/C20H12F3NO3/c21-20(22,23)15-7-3-1-6-13(15)11-14(18(25)19(26)27)17-10-9-12-5-2-4-8-16(12)24-17/h1-11H,(H,26,27)/f/h26H
InChI_3D	1S/C20H12F3NO3/c21-20(22,23)15-7-3-1-6-13(15)11-14(18(25)19(26)27)17-10-9-12-5-2-4-8-16(12)24-17/h1-11H,(H,26,27)/b14-11+
AuxInfo	1/1/N:2,1,3,4,5,7,8,9,6,10,16,11,12,17,13,14,15,18,19,20,25,26,27,21,22,23,24/E:(21,22,23)(26,27)/F:2,1,3,4,5,7,8,9,6,10,16,11,12,17,13,14,15,18,19,20,25,26,27,21,22,24,23/E:(21,22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d6;d5s6;d7;d8s12;d9s11;s10;s12;s15w16;s17;s18;s13;s14d15;d18;d19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s24;/rC:;7.6081,3.3597,0;8.4744,2.8601,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.7394,2.8643,0;8.472,1.8549,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;6.737,1.8591,0;7.6033,1.3493,0;1.7414,1.0089,0;3.4848,1.0014,0;5.2168,.9922,0;4.3535,1.4968,0;4.3588,2.4968,0;3.4955,3.0014,0;7.6009,.3493,0;2.6125,1.5125,0;5.2275,2.9921,0;2.6268,2.506,0;3.5008,4.0014,0;8.6009,.3469,0;6.6009,.3517,0;7.5985,-.6507,0;-.4326,-.2506,0;7.6093,3.8597,0;8.9077,3.1097,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;6.3074,3.1159,0;8.9052,1.6052,0;.8707,2.0185,0;3.9121,-.2597,0;5.2142,.4922,0;3.0691,4.2537,0;
Duplicates	CHEMBL5186703
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186703.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186703.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186703.sdf