CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112064 (13193)

Formula C₁₈H₁₀F₆N₂O₂

MW 400.29

InChIKey LLQQHDNHAPUUPM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

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 4.8

logP 5.22858

PSA 73.12

MR 86.4985

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.46858

PM7_Total_Energy_ev -6102.92949

PM7_Electronic_Energy_ev -39148.80699

PM7_Dipole_Debye 11.02087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -1.825

PM7_COSMO_Area_square_ang 358.98

PM7_COSMO_Volue_cubic_ang 410.53

PM7_Electron_Affinity_ev 1.825

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -5.6475

PM7_Electronigativity_ev 5.6475

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 4.171910562459123

OPENEYE_Name (~{Z})-2-cyano-3-hydroxy-3-[2-(trifluoromethyl)phenyl]-~{N}-[4-(trifluoromethyl)phenyl]prop-2-enamide

SMILES C(#N)C(=C(c1ccccc1C(F)(F)F)O)C(=O)Nc2ccc(cc2)C(F)(F)F

Canonical_SMILES N#C/C(=C(c1ccccc1C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C18H10F6N2O2/c19-17(20,21)10-5-7-11(8-6-10)26-16(28)13(9-25)15(27)12-3-1-2-4-14(12)18(22,23)24/h1-8,27H,(H,26,28)/f/h26H

InChI_3D 1S/C18H10F6N2O2/c19-17(20,21)10-5-7-11(8-6-10)26-16(28)13(9-25)15(27)12-3-1-2-4-14(12)18(22,23)24/h1-8,27H,(H,26,28)/b15-13-

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,11,13,10,14,12,15,16,17,18,23,24,25,26,27,28,19,20,22,21/E:(5,6)(7,8)(19,20,21)(22,23,24)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHH/rB:;d2;s2;s3;;;d6;s7;d4;s6d7;d5s10;s8d9;s1;s10w14;s14;s11;s12;t1;s13s16;d16;s15;s17;s17;s17;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s22;/rC:3.2472,.8707,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;7.5937,2.363,0;6.7306,3.8681,0;6.7217,1.863,0;5.8586,3.3681,0;.8675,1.5027,0;7.5937,3.3631,0;0,2.0104,0;5.8497,2.363,0;3.2502,1.8707,0;2.3856,2.3732,0;4.1177,2.3681,0;8.4612,3.8605,0;0,3.0104,0;3.2443,-.1293,0;4.9822,1.8656,0;4.1206,3.3681,0;2.3886,3.3732,0;7.9638,4.728,0;8.9587,2.993,0;9.3287,4.358,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.0263,2.1124,0;6.7328,4.3681,0;6.7217,1.363,0;5.4271,3.6207,0;4.9807,1.3656,0;2.8223,3.6219,0;

Duplicates CHEMBL112064

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112064.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112064.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112064.sdf

Formula	C₁₈H₁₀F₆N₂O₂
MW	400.29
InChIKey	LLQQHDNHAPUUPM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
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	4.8
logP	5.22858
PSA	73.12
MR	86.4985
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.46858
PM7_Total_Energy_ev	-6102.92949
PM7_Electronic_Energy_ev	-39148.80699
PM7_Dipole_Debye	11.02087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-1.825
PM7_COSMO_Area_square_ang	358.98
PM7_COSMO_Volue_cubic_ang	410.53
PM7_Electron_Affinity_ev	1.825
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-5.6475
PM7_Electronigativity_ev	5.6475
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	4.171910562459123
OPENEYE_Name	(~{Z})-2-cyano-3-hydroxy-3-[2-(trifluoromethyl)phenyl]-~{N}-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	C(#N)C(=C(c1ccccc1C(F)(F)F)O)C(=O)Nc2ccc(cc2)C(F)(F)F
Canonical_SMILES	N#C/C(=C(c1ccccc1C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C18H10F6N2O2/c19-17(20,21)10-5-7-11(8-6-10)26-16(28)13(9-25)15(27)12-3-1-2-4-14(12)18(22,23)24/h1-8,27H,(H,26,28)/f/h26H
InChI_3D	1S/C18H10F6N2O2/c19-17(20,21)10-5-7-11(8-6-10)26-16(28)13(9-25)15(27)12-3-1-2-4-14(12)18(22,23)24/h1-8,27H,(H,26,28)/b15-13-
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,11,13,10,14,12,15,16,17,18,23,24,25,26,27,28,19,20,22,21/E:(5,6)(7,8)(19,20,21)(22,23,24)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHH/rB:;d2;s2;s3;;;d6;s7;d4;s6d7;d5s10;s8d9;s1;s10w14;s14;s11;s12;t1;s13s16;d16;s15;s17;s17;s17;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s22;/rC:3.2472,.8707,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;7.5937,2.363,0;6.7306,3.8681,0;6.7217,1.863,0;5.8586,3.3681,0;.8675,1.5027,0;7.5937,3.3631,0;0,2.0104,0;5.8497,2.363,0;3.2502,1.8707,0;2.3856,2.3732,0;4.1177,2.3681,0;8.4612,3.8605,0;0,3.0104,0;3.2443,-.1293,0;4.9822,1.8656,0;4.1206,3.3681,0;2.3886,3.3732,0;7.9638,4.728,0;8.9587,2.993,0;9.3287,4.358,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.0263,2.1124,0;6.7328,4.3681,0;6.7217,1.363,0;5.4271,3.6207,0;4.9807,1.3656,0;2.8223,3.6219,0;
Duplicates	CHEMBL112064
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112064.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112064.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112064.sdf