CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194785 (2537422)

Formula C₁₉H₁₂ClF₃N₄O

MW 404.78

InChIKey KVLWZAFLGWIHDQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

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 4.16

logP 4.73708

PSA 70.71

MR 95.7742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.48031

PM7_Total_Energy_ev -5198.14942

PM7_Electronic_Energy_ev -35892.12576

PM7_Dipole_Debye 6.84777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev -2.061

PM7_COSMO_Area_square_ang 390.48

PM7_COSMO_Volue_cubic_ang 437.03

PM7_Electron_Affinity_ev 2.061

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -5.9125

PM7_Electronigativity_ev 5.9125

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 4.538187232247177

OPENEYE_Name 4-chloro-~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]benzamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)c3ccc(cc3)Cl

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)c1ccc(cc1)Cl

InChI 1/C19H12ClF3N4O/c20-14-4-1-12(2-5-14)18(28)25-11-15-7-8-27(26-15)16-6-3-13(10-24)17(9-16)19(21,22)23/h1-9H,11H2,(H,25,28)/f/h25H

InChI_3D 1S/C19H12ClF3N4O/c20-14-4-1-12(2-5-14)18(28)25-11-15-7-8-27(26-15)16-6-3-13(10-24)17(9-16)19(21,22)23/h1-9H,11H2,(H,25,28)

AuxInfo 1/1/N:3,4,2,6,7,5,8,10,9,1,18,12,11,15,16,14,13,17,19,28,25,26,27,20,23,21,22,24/E:(1,2)(4,5)(21,22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOFFFClHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s2;s3d4;s9d11;s5d9;s6d7;s8;s12;s16;s13;t1;d16;s10s14s21;s17s18;d17;s19;s19;s19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s23;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.0148,.5903,0;-5.6,.8469,0;-5.0645,2.4972,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;2.2648,1.2595,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.7434,-.0784,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;-6.7664,2.1373,0;4.3428,.565,0;-4.539,.0477,0;-3.7365,2.5211,0;2.9116,.101,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;

Duplicates CHEMBL5194785

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194785.sdf

Formula	C₁₉H₁₂ClF₃N₄O
MW	404.78
InChIKey	KVLWZAFLGWIHDQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
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	4.16
logP	4.73708
PSA	70.71
MR	95.7742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.48031
PM7_Total_Energy_ev	-5198.14942
PM7_Electronic_Energy_ev	-35892.12576
PM7_Dipole_Debye	6.84777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	-2.061
PM7_COSMO_Area_square_ang	390.48
PM7_COSMO_Volue_cubic_ang	437.03
PM7_Electron_Affinity_ev	2.061
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-5.9125
PM7_Electronigativity_ev	5.9125
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	4.538187232247177
OPENEYE_Name	4-chloro-~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]benzamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)c3ccc(cc3)Cl
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)c1ccc(cc1)Cl
InChI	1/C19H12ClF3N4O/c20-14-4-1-12(2-5-14)18(28)25-11-15-7-8-27(26-15)16-6-3-13(10-24)17(9-16)19(21,22)23/h1-9H,11H2,(H,25,28)/f/h25H
InChI_3D	1S/C19H12ClF3N4O/c20-14-4-1-12(2-5-14)18(28)25-11-15-7-8-27(26-15)16-6-3-13(10-24)17(9-16)19(21,22)23/h1-9H,11H2,(H,25,28)
AuxInfo	1/1/N:3,4,2,6,7,5,8,10,9,1,18,12,11,15,16,14,13,17,19,28,25,26,27,20,23,21,22,24/E:(1,2)(4,5)(21,22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOFFFClHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s2;s3d4;s9d11;s5d9;s6d7;s8;s12;s16;s13;t1;d16;s10s14s21;s17s18;d17;s19;s19;s19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s23;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.0148,.5903,0;-5.6,.8469,0;-5.0645,2.4972,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;2.2648,1.2595,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.7434,-.0784,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;-6.7664,2.1373,0;4.3428,.565,0;-4.539,.0477,0;-3.7365,2.5211,0;2.9116,.101,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;
Duplicates	CHEMBL5194785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194785.sdf