CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189356 (2531421)

Formula C₂₀H₁₅F₃N₂O₂

MW 372.35

InChIKey BKXWUQLCIVWOHD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.1105

PSA 51.1

MR 95.8407

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.62215

PM7_Total_Energy_ev -5018.64451

PM7_Electronic_Energy_ev -35459.89191

PM7_Dipole_Debye 5.63037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 361.34

PM7_COSMO_Volue_cubic_ang 408.89

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 3.0709424019607843

OPENEYE_Name ~{N}-(6-oxo-1-phenyl-3-pyridyl)-2-[2-(trifluoromethyl)phenyl]acetamide

SMILES c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3ccccc3C(F)(F)F

Canonical_SMILES O=C(Cc1ccccc1C(F)(F)F)Nc1ccc(=O)n(c1)c1ccccc1

InChI 1/C20H15F3N2O2/c21-20(22,23)17-9-5-4-6-14(17)12-18(26)24-15-10-11-19(27)25(13-15)16-7-2-1-3-8-16/h1-11,13H,12H2,(H,24,26)/f/h24H

InChI_3D 1S/C20H15F3N2O2/c21-20(22,23)17-9-5-4-6-14(17)12-18(26)24-15-10-11-19(27)25(13-15)16-7-2-1-3-8-16/h1-11,13H,12H2,(H,24,26)

AuxInfo 1/1/N:1,4,5,2,3,6,8,9,7,13,14,19,15,10,16,12,11,18,17,20,25,26,27,22,21,24,23/E:(2,3)(7,8)(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;;s13d15;s14;;s10s18;s11;s12s15s17;s16s18;d17;d18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s19;s22;/rC:0,5.0208,0;6.7142,-.8808,0;6.7186,-1.8808,0;.8675,4.5233,0;-.8675,4.5233,0;5.8489,-.3796,0;5.8489,-2.3847,0;.8675,3.5181,0;-.8675,3.5181,0;4.9791,-.8835,0;4.9747,-1.8886,0;0,3.0104,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;3.4648,-.0063,0;4.1094,-2.3899,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.601,1.495,0;4.6107,-3.2552,0;3.6081,-1.5246,0;3.2442,-2.8912,0;0,5.5208,0;7.1469,-.6301,0;7.1524,-2.1295,0;1.3002,4.7739,0;-1.3001,4.7739,0;5.8489,.1204,0;5.8511,-2.8847,0;1.3012,3.2694,0;-1.3012,3.2694,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;

Duplicates CHEMBL5189356

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189356.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189356.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189356.sdf

Formula	C₂₀H₁₅F₃N₂O₂
MW	372.35
InChIKey	BKXWUQLCIVWOHD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.1105
PSA	51.1
MR	95.8407
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.62215
PM7_Total_Energy_ev	-5018.64451
PM7_Electronic_Energy_ev	-35459.89191
PM7_Dipole_Debye	5.63037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	361.34
PM7_COSMO_Volue_cubic_ang	408.89
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	3.0709424019607843
OPENEYE_Name	~{N}-(6-oxo-1-phenyl-3-pyridyl)-2-[2-(trifluoromethyl)phenyl]acetamide
SMILES	c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3ccccc3C(F)(F)F
Canonical_SMILES	O=C(Cc1ccccc1C(F)(F)F)Nc1ccc(=O)n(c1)c1ccccc1
InChI	1/C20H15F3N2O2/c21-20(22,23)17-9-5-4-6-14(17)12-18(26)24-15-10-11-19(27)25(13-15)16-7-2-1-3-8-16/h1-11,13H,12H2,(H,24,26)/f/h24H
InChI_3D	1S/C20H15F3N2O2/c21-20(22,23)17-9-5-4-6-14(17)12-18(26)24-15-10-11-19(27)25(13-15)16-7-2-1-3-8-16/h1-11,13H,12H2,(H,24,26)
AuxInfo	1/1/N:1,4,5,2,3,6,8,9,7,13,14,19,15,10,16,12,11,18,17,20,25,26,27,22,21,24,23/E:(2,3)(7,8)(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;;s13d15;s14;;s10s18;s11;s12s15s17;s16s18;d17;d18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s19;s22;/rC:0,5.0208,0;6.7142,-.8808,0;6.7186,-1.8808,0;.8675,4.5233,0;-.8675,4.5233,0;5.8489,-.3796,0;5.8489,-2.3847,0;.8675,3.5181,0;-.8675,3.5181,0;4.9791,-.8835,0;4.9747,-1.8886,0;0,3.0104,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;3.4648,-.0063,0;4.1094,-2.3899,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.601,1.495,0;4.6107,-3.2552,0;3.6081,-1.5246,0;3.2442,-2.8912,0;0,5.5208,0;7.1469,-.6301,0;7.1524,-2.1295,0;1.3002,4.7739,0;-1.3001,4.7739,0;5.8489,.1204,0;5.8511,-2.8847,0;1.3012,3.2694,0;-1.3012,3.2694,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;
Duplicates	CHEMBL5189356
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189356.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189356.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189356.sdf