CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185711 (2527508)

Formula C₁₉H₁₅F₃N₄O₃

MW 404.35

InChIKey FEPZAFLPOYXLFZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 3.3531

PSA 88.32

MR 96.6538

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.62641

PM7_Total_Energy_ev -5562.65949

PM7_Electronic_Energy_ev -41470.11034

PM7_Dipole_Debye 4.3015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -1.721

PM7_COSMO_Area_square_ang 371.66

PM7_COSMO_Volue_cubic_ang 437.75

PM7_Electron_Affinity_ev 1.721

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.5455

PM7_Electronigativity_ev 5.5455

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 4.02046937508171

OPENEYE_Name 1-[3-[5-(dimethylcarbamoyl)-3-pyridyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

SMILES c1cc(cc(c1)n2c(c(cn2)C(=O)O)C(F)(F)F)c3cc(cnc3)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1cncc(c1)c1cccc(c1)n1ncc(c1C(F)(F)F)C(=O)O)C

InChI 1/C19H15F3N4O3/c1-25(2)17(27)13-6-12(8-23-9-13)11-4-3-5-14(7-11)26-16(19(20,21)22)15(10-24-26)18(28)29/h3-10H,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C19H15F3N4O3/c1-25(2)17(27)13-6-12(8-23-9-13)11-4-3-5-14(7-11)26-16(19(20,21)22)15(10-24-26)18(28)29/h3-10H,1-2H3,(H,28,29)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,19,27,28,29,20,21,23,22,24,25,26/E:(1,2)(20,21,22)(28,29)/F:17,18,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,19,27,28,29,20,21,23,22,24,26,25/E:(1,2)(20,21,22)/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d5;d4s6s9;s4d7;s8;d3s5;d12;s11;s12;;;s14;d6s7;d8;s13s14s21;s15s17s18;d15;d16;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s26;/rC:-2.5959,-1.5088,0;-1.7328,-1.0038,0;-3.4679,-1.0088,0;;-2.6048,.4963,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0839,2.066,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-6.5824,1.1992,0;-3.4768,-.0036,0;-5.9091,.4578,0;1.7328,-.0038,0;-7.5766,1.0917,0;.8646,-1.5025,0;2.5966,-1.505,0;-6.1139,-.5209,0;0,2.0104,0;-5.1038,1.8656,0;-4.9948,.867,0;1.7313,-1.0038,0;2.5995,.495,0;-8.1668,1.899,0;-7.9806,.177,0;-5.1351,-.7258,0;-7.0927,-.3161,0;-6.3188,-1.4997,0;-2.5938,-2.0088,0;-1.2991,-1.2525,0;-3.8995,-1.2613,0;0,-.5,0;-2.6048,.9963,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2894,2.5218,0;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.0293,-1.7556,0;-8.4777,.1232,0;

Duplicates CHEMBL5185711

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185711.sdf

Formula	C₁₉H₁₅F₃N₄O₃
MW	404.35
InChIKey	FEPZAFLPOYXLFZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	3.3531
PSA	88.32
MR	96.6538
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.62641
PM7_Total_Energy_ev	-5562.65949
PM7_Electronic_Energy_ev	-41470.11034
PM7_Dipole_Debye	4.3015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-1.721
PM7_COSMO_Area_square_ang	371.66
PM7_COSMO_Volue_cubic_ang	437.75
PM7_Electron_Affinity_ev	1.721
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.5455
PM7_Electronigativity_ev	5.5455
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	4.02046937508171
OPENEYE_Name	1-[3-[5-(dimethylcarbamoyl)-3-pyridyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILES	c1cc(cc(c1)n2c(c(cn2)C(=O)O)C(F)(F)F)c3cc(cnc3)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1cncc(c1)c1cccc(c1)n1ncc(c1C(F)(F)F)C(=O)O)C
InChI	1/C19H15F3N4O3/c1-25(2)17(27)13-6-12(8-23-9-13)11-4-3-5-14(7-11)26-16(19(20,21)22)15(10-24-26)18(28)29/h3-10H,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C19H15F3N4O3/c1-25(2)17(27)13-6-12(8-23-9-13)11-4-3-5-14(7-11)26-16(19(20,21)22)15(10-24-26)18(28)29/h3-10H,1-2H3,(H,28,29)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,19,27,28,29,20,21,23,22,24,25,26/E:(1,2)(20,21,22)(28,29)/F:17,18,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,19,27,28,29,20,21,23,22,24,26,25/E:(1,2)(20,21,22)/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d5;d4s6s9;s4d7;s8;d3s5;d12;s11;s12;;;s14;d6s7;d8;s13s14s21;s15s17s18;d15;d16;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s26;/rC:-2.5959,-1.5088,0;-1.7328,-1.0038,0;-3.4679,-1.0088,0;;-2.6048,.4963,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0839,2.066,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-6.5824,1.1992,0;-3.4768,-.0036,0;-5.9091,.4578,0;1.7328,-.0038,0;-7.5766,1.0917,0;.8646,-1.5025,0;2.5966,-1.505,0;-6.1139,-.5209,0;0,2.0104,0;-5.1038,1.8656,0;-4.9948,.867,0;1.7313,-1.0038,0;2.5995,.495,0;-8.1668,1.899,0;-7.9806,.177,0;-5.1351,-.7258,0;-7.0927,-.3161,0;-6.3188,-1.4997,0;-2.5938,-2.0088,0;-1.2991,-1.2525,0;-3.8995,-1.2613,0;0,-.5,0;-2.6048,.9963,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2894,2.5218,0;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.0293,-1.7556,0;-8.4777,.1232,0;
Duplicates	CHEMBL5185711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185711.sdf