CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109443 (10142)

Formula C₁₉H₁₂F₃N₃O₂

MW 371.32

InChIKey IQVWINQNLKDVCO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.38986

PSA 96.91

MR 91.1775

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.20791

PM7_Total_Energy_ev -5041.00702

PM7_Electronic_Energy_ev -33223.70537

PM7_Dipole_Debye 5.16903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -1.854

PM7_COSMO_Area_square_ang 370.31

PM7_COSMO_Volue_cubic_ang 414.94

PM7_Electron_Affinity_ev 1.854

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -5.7705

PM7_Electronigativity_ev 5.7705

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 4.251074971275373

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

SMILES C(#N)c1ccc(c(c1)C)NC(=O)C(=C(c2ccc(cc2)C(F)(F)F)O)C#N

Canonical_SMILES N#Cc1ccc(c(c1)C)NC(=O)/C(=C(/c1ccc(cc1)C(F)(F)F)O)/C#N

InChI 1/C19H12F3N3O2/c1-11-8-12(9-23)2-7-16(11)25-18(27)15(10-24)17(26)13-3-5-14(6-4-13)19(20,21)22/h2-8,26H,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C19H12F3N3O2/c1-11-8-12(9-23)2-7-16(11)25-18(27)15(10-24)17(26)13-3-5-14(6-4-13)19(20,21)22/h2-8,26H,1H3,(H,25,27)/b17-15-

AuxInfo 1/1/N:18,3,4,5,6,7,8,9,1,2,13,10,11,12,15,14,16,17,19,25,26,27,20,21,22,24,23/E:(3,4)(5,6)(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHH/rB:;;;;d4;s5;d3;;s1s3d9;s4d5;s6d7;s9;s8d13;s2;s11w15;s15;s13;s12;t1;t2;s14s17;d17;s16;s19;s19;s19;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s22;s24;/rC:0,-1,0;0,5.0104,0;-.8675,.4975,0;-.8646,6.5079,0;-2.5996,6.5079,0;-.8646,7.5131,0;-2.5996,7.5131,0;-.8675,1.5027,0;.8675,.4975,0;;-1.7321,6.0104,0;-1.7321,8.0208,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;1.735,2.0001,0;-1.7321,9.0208,0;0,-2,0;.866,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;-2.5981,4.5104,0;-.7321,9.0208,0;-2.7321,9.0208,0;-1.7321,10.0208,0;-1.3001,.2469,0;-.4319,6.2573,0;-3.0322,6.2573,0;-.4308,7.7618,0;-3.0333,7.7618,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,3.2604,0;-2.5981,4.0104,0;

Duplicates CHEMBL109443

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109443.sdf

Formula	C₁₉H₁₂F₃N₃O₂
MW	371.32
InChIKey	IQVWINQNLKDVCO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.38986
PSA	96.91
MR	91.1775
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.20791
PM7_Total_Energy_ev	-5041.00702
PM7_Electronic_Energy_ev	-33223.70537
PM7_Dipole_Debye	5.16903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-1.854
PM7_COSMO_Area_square_ang	370.31
PM7_COSMO_Volue_cubic_ang	414.94
PM7_Electron_Affinity_ev	1.854
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-5.7705
PM7_Electronigativity_ev	5.7705
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	4.251074971275373
OPENEYE_Name	(~{Z})-2-cyano-~{N}-(4-cyano-2-methyl-phenyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	C(#N)c1ccc(c(c1)C)NC(=O)C(=C(c2ccc(cc2)C(F)(F)F)O)C#N
Canonical_SMILES	N#Cc1ccc(c(c1)C)NC(=O)/C(=C(/c1ccc(cc1)C(F)(F)F)O)/C#N
InChI	1/C19H12F3N3O2/c1-11-8-12(9-23)2-7-16(11)25-18(27)15(10-24)17(26)13-3-5-14(6-4-13)19(20,21)22/h2-8,26H,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C19H12F3N3O2/c1-11-8-12(9-23)2-7-16(11)25-18(27)15(10-24)17(26)13-3-5-14(6-4-13)19(20,21)22/h2-8,26H,1H3,(H,25,27)/b17-15-
AuxInfo	1/1/N:18,3,4,5,6,7,8,9,1,2,13,10,11,12,15,14,16,17,19,25,26,27,20,21,22,24,23/E:(3,4)(5,6)(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHH/rB:;;;;d4;s5;d3;;s1s3d9;s4d5;s6d7;s9;s8d13;s2;s11w15;s15;s13;s12;t1;t2;s14s17;d17;s16;s19;s19;s19;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s22;s24;/rC:0,-1,0;0,5.0104,0;-.8675,.4975,0;-.8646,6.5079,0;-2.5996,6.5079,0;-.8646,7.5131,0;-2.5996,7.5131,0;-.8675,1.5027,0;.8675,.4975,0;;-1.7321,6.0104,0;-1.7321,8.0208,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;1.735,2.0001,0;-1.7321,9.0208,0;0,-2,0;.866,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;-2.5981,4.5104,0;-.7321,9.0208,0;-2.7321,9.0208,0;-1.7321,10.0208,0;-1.3001,.2469,0;-.4319,6.2573,0;-3.0322,6.2573,0;-.4308,7.7618,0;-3.0333,7.7618,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,3.2604,0;-2.5981,4.0104,0;
Duplicates	CHEMBL109443
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109443.sdf