CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197376 (2540244)

Formula C₁₈H₁₆F₃N₅O₂

MW 391.36

InChIKey YDGGMWXQJWEPOJ-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.1705

PSA 92.67

MR 95.9349

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.47759

PM7_Total_Energy_ev -5345.16517

PM7_Electronic_Energy_ev -38433.95073

PM7_Dipole_Debye 2.94564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 377.33

PM7_COSMO_Volue_cubic_ang 429.49

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -5.559

PM7_Electronigativity_ev 5.559

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 3.757597397859922

OPENEYE_Name ~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-3-(trifluoromethyl)benzamide

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)C(F)(F)F)C

InChI 1/C18H16F3N5O2/c1-3-13-9-15(27)24-17(22-13)26-14(7-10(2)25-26)23-16(28)11-5-4-6-12(8-11)18(19,20)21/h4-9H,3H2,1-2H3,(H,23,28)(H,22,24,27)/f/h23-24H

InChI_3D 1S/C18H16F3N5O2/c1-3-13-9-15(27)24-17(22-13)26-14(7-10(2)25-26)23-16(28)11-5-4-6-12(8-11)18(19,20)21/h4-9H,3H2,1-2H3,(H,23,28)(H,22,24,27)

AuxInfo 1/1/N:16,15,17,1,2,3,5,4,10,8,6,7,11,9,12,14,13,18,26,27,28,20,23,22,19,21,24,25/E:(19,20,21)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;s8;;s11s16;s7;d8;s11d13;s9s13s19;s12s13;s9s14;d12;d14;s18;s18;s18;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:.9094,6.4704,0;1.6478,5.796,0;-.0479,6.1637,0;.4814,4.5114,0;3.6908,2.705,0;1.4387,4.8181,0;-.2667,5.1827,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;-1.219,4.8776,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-1.5241,5.83,0;-.914,3.9253,0;-2.1714,4.5726,0;1.0161,6.9589,0;2.124,5.9486,0;-.4171,6.5009,0;.3769,4.0225,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5197376

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197376.sdf

Formula	C₁₈H₁₆F₃N₅O₂
MW	391.36
InChIKey	YDGGMWXQJWEPOJ-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.1705
PSA	92.67
MR	95.9349
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.47759
PM7_Total_Energy_ev	-5345.16517
PM7_Electronic_Energy_ev	-38433.95073
PM7_Dipole_Debye	2.94564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	377.33
PM7_COSMO_Volue_cubic_ang	429.49
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-5.559
PM7_Electronigativity_ev	5.559
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	3.757597397859922
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)C(F)(F)F)C
InChI	1/C18H16F3N5O2/c1-3-13-9-15(27)24-17(22-13)26-14(7-10(2)25-26)23-16(28)11-5-4-6-12(8-11)18(19,20)21/h4-9H,3H2,1-2H3,(H,23,28)(H,22,24,27)/f/h23-24H
InChI_3D	1S/C18H16F3N5O2/c1-3-13-9-15(27)24-17(22-13)26-14(7-10(2)25-26)23-16(28)11-5-4-6-12(8-11)18(19,20)21/h4-9H,3H2,1-2H3,(H,23,28)(H,22,24,27)
AuxInfo	1/1/N:16,15,17,1,2,3,5,4,10,8,6,7,11,9,12,14,13,18,26,27,28,20,23,22,19,21,24,25/E:(19,20,21)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;s8;;s11s16;s7;d8;s11d13;s9s13s19;s12s13;s9s14;d12;d14;s18;s18;s18;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:.9094,6.4704,0;1.6478,5.796,0;-.0479,6.1637,0;.4814,4.5114,0;3.6908,2.705,0;1.4387,4.8181,0;-.2667,5.1827,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;-1.219,4.8776,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-1.5241,5.83,0;-.914,3.9253,0;-2.1714,4.5726,0;1.0161,6.9589,0;2.124,5.9486,0;-.4171,6.5009,0;.3769,4.0225,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5197376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197376.sdf