CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195110 (2537783)

Formula C₁₉H₁₅F₃N₄O₃

MW 404.35

InChIKey FRRZRAZHHYLGGZ-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 0.99

logP 3.3531

PSA 88.32

MR 96.6538

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.60245

PM7_Total_Energy_ev -5562.66704

PM7_Electronic_Energy_ev -42451.44733

PM7_Dipole_Debye 4.92789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 358.65

PM7_COSMO_Volue_cubic_ang 427.61

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -5.392

PM7_Electronigativity_ev 5.392

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 3.947008417051317

OPENEYE_Name 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

SMILES c1cc(cc(c1)C(=O)N(C)C)c2cccc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F

Canonical_SMILES CN(C(=O)c1cccc(c1)c1cccc(n1)n1ncc(c1C(F)(F)F)C(=O)O)C

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

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

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,19,27,28,29,20,21,23,22,24,25,26/E:(1,2)(20,21,22)(28,29)/F:17,18,1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,19,27,28,29,20,21,23,22,24,26,25/E:(1,2)(20,21,22)/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s8;s5s9;d11;d6;s10;s11;;;s13;d8;d12s14;s13s14s20;s15s17s18;d15;d16;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s26;/rC:-4.1206,2.3656,0;;-3.2509,1.8719,0;-4.125,3.3708,0;-.8675,.4975,0;.8675,.4975,0;-2.39,3.3784,0;3.3199,2.3345,0;-2.3856,2.3732,0;-3.2598,3.8823,0;2.8236,3.2025,0;-.8675,1.5027,0;1.8436,2.9958,0;.8675,1.5027,0;-3.2675,5.6323,0;3.2329,4.1149,0;-4.1401,7.1284,0;-4.9995,5.6247,0;1.1023,3.667,0;2.6519,1.5898,0;0,2.0104,0;1.735,2.0001,0;-4.1357,6.1285,0;-2.4037,6.1361,0;4.2277,4.2166,0;2.6475,4.9256,0;.4312,2.9257,0;1.7735,4.4083,0;.361,4.3382,0;-4.5521,2.1131,0;0,-.5,0;-3.2487,1.3719,0;-4.5599,3.6176,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9574,3.629,0;3.8171,2.2816,0;-3.6401,7.1306,0;-4.6401,7.1262,0;-4.1423,7.6284,0;-5.2514,6.0566,0;-4.7476,5.1927,0;-5.4314,5.3727,0;2.8521,5.3818,0;

Duplicates CHEMBL5195110

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195110.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195110.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195110.sdf

Formula	C₁₉H₁₅F₃N₄O₃
MW	404.35
InChIKey	FRRZRAZHHYLGGZ-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	0.99
logP	3.3531
PSA	88.32
MR	96.6538
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.60245
PM7_Total_Energy_ev	-5562.66704
PM7_Electronic_Energy_ev	-42451.44733
PM7_Dipole_Debye	4.92789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	358.65
PM7_COSMO_Volue_cubic_ang	427.61
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-5.392
PM7_Electronigativity_ev	5.392
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	3.947008417051317
OPENEYE_Name	1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILES	c1cc(cc(c1)C(=O)N(C)C)c2cccc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F
Canonical_SMILES	CN(C(=O)c1cccc(c1)c1cccc(n1)n1ncc(c1C(F)(F)F)C(=O)O)C
InChI	1/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,19,27,28,29,20,21,23,22,24,25,26/E:(1,2)(20,21,22)(28,29)/F:17,18,1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,19,27,28,29,20,21,23,22,24,26,25/E:(1,2)(20,21,22)/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s8;s5s9;d11;d6;s10;s11;;;s13;d8;d12s14;s13s14s20;s15s17s18;d15;d16;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s26;/rC:-4.1206,2.3656,0;;-3.2509,1.8719,0;-4.125,3.3708,0;-.8675,.4975,0;.8675,.4975,0;-2.39,3.3784,0;3.3199,2.3345,0;-2.3856,2.3732,0;-3.2598,3.8823,0;2.8236,3.2025,0;-.8675,1.5027,0;1.8436,2.9958,0;.8675,1.5027,0;-3.2675,5.6323,0;3.2329,4.1149,0;-4.1401,7.1284,0;-4.9995,5.6247,0;1.1023,3.667,0;2.6519,1.5898,0;0,2.0104,0;1.735,2.0001,0;-4.1357,6.1285,0;-2.4037,6.1361,0;4.2277,4.2166,0;2.6475,4.9256,0;.4312,2.9257,0;1.7735,4.4083,0;.361,4.3382,0;-4.5521,2.1131,0;0,-.5,0;-3.2487,1.3719,0;-4.5599,3.6176,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9574,3.629,0;3.8171,2.2816,0;-3.6401,7.1306,0;-4.6401,7.1262,0;-4.1423,7.6284,0;-5.2514,6.0566,0;-4.7476,5.1927,0;-5.4314,5.3727,0;2.8521,5.3818,0;
Duplicates	CHEMBL5195110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195110.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195110.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195110.sdf