CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193077 (2535537)

Formula C₁₈H₁₀F₄N₄O

MW 374.3

InChIKey VTZPKERSVWKGEG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.22718

PSA 70.71

MR 87.4532

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.87044

PM7_Total_Energy_ev -5246.90327

PM7_Electronic_Energy_ev -33731.52964

PM7_Dipole_Debye 5.4129

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -2.214

PM7_COSMO_Area_square_ang 363.24

PM7_COSMO_Volue_cubic_ang 396.92

PM7_Electron_Affinity_ev 2.214

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 6.896

PM7_Global_Hardness_ev 3.448

PM7_Global_Softness_ev 0.2900232018561485

PM7_Chemical_Potential_ev -5.662

PM7_Electronigativity_ev 5.662

PM7_Back_Donation_Energy_ev -0.862

PM7_Electrophilicity_ev 4.6488172853828305

OPENEYE_Name 1-[4-cyano-3-(trifluoromethyl)phenyl]-~{N}-(4-fluorophenyl)pyrazole-3-carboxamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)C(=O)Nc3ccc(cc3)F

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)C(=O)Nc1ccc(cc1)F

InChI 1/C18H10F4N4O/c19-12-2-4-13(5-3-12)24-17(27)16-7-8-26(25-16)14-6-1-11(10-23)15(9-14)18(20,21)22/h1-9H,(H,24,27)/f/h24H

InChI_3D 1S/C18H10F4N4O/c19-12-2-4-13(5-3-12)24-17(27)16-7-8-26(25-16)14-6-1-11(10-23)15(9-14)18(20,21)22/h1-9H,(H,24,27)

AuxInfo 1/1/N:2,6,7,4,5,3,8,10,9,1,11,15,14,13,12,16,17,18,24,25,26,27,19,22,20,21,23/E:(2,3)(4,5)(20,21,22)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s1s2;s9d11;s3d9;s4d5;s6d7;s8;s16;s12;t1;d16;s10s13s20;s14s17;d17;s15;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-2.9517,.8996,0;-4.864,1.5201,0;-.3065,.9518,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.466,2.2385,0;-5.8152,1.8287,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.8964,.102,0;

Duplicates CHEMBL5193077

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193077.sdf

Formula	C₁₈H₁₀F₄N₄O
MW	374.3
InChIKey	VTZPKERSVWKGEG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.22718
PSA	70.71
MR	87.4532
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.87044
PM7_Total_Energy_ev	-5246.90327
PM7_Electronic_Energy_ev	-33731.52964
PM7_Dipole_Debye	5.4129
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-2.214
PM7_COSMO_Area_square_ang	363.24
PM7_COSMO_Volue_cubic_ang	396.92
PM7_Electron_Affinity_ev	2.214
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	6.896
PM7_Global_Hardness_ev	3.448
PM7_Global_Softness_ev	0.2900232018561485
PM7_Chemical_Potential_ev	-5.662
PM7_Electronigativity_ev	5.662
PM7_Back_Donation_Energy_ev	-0.862
PM7_Electrophilicity_ev	4.6488172853828305
OPENEYE_Name	1-[4-cyano-3-(trifluoromethyl)phenyl]-~{N}-(4-fluorophenyl)pyrazole-3-carboxamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)C(=O)Nc3ccc(cc3)F
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)C(=O)Nc1ccc(cc1)F
InChI	1/C18H10F4N4O/c19-12-2-4-13(5-3-12)24-17(27)16-7-8-26(25-16)14-6-1-11(10-23)15(9-14)18(20,21)22/h1-9H,(H,24,27)/f/h24H
InChI_3D	1S/C18H10F4N4O/c19-12-2-4-13(5-3-12)24-17(27)16-7-8-26(25-16)14-6-1-11(10-23)15(9-14)18(20,21)22/h1-9H,(H,24,27)
AuxInfo	1/1/N:2,6,7,4,5,3,8,10,9,1,11,15,14,13,12,16,17,18,24,25,26,27,19,22,20,21,23/E:(2,3)(4,5)(20,21,22)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s1s2;s9d11;s3d9;s4d5;s6d7;s8;s16;s12;t1;d16;s10s13s20;s14s17;d17;s15;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-2.9517,.8996,0;-4.864,1.5201,0;-.3065,.9518,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.466,2.2385,0;-5.8152,1.8287,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.8964,.102,0;
Duplicates	CHEMBL5193077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193077.sdf