CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198188 (2541101)

Formula C₂₁H₁₆F₃NO₂

MW 371.36

InChIKey JULFHBAFYDUDRS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.7063

PSA 38.33

MR 97.5862

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.15644

PM7_Total_Energy_ev -4969.28108

PM7_Electronic_Energy_ev -34786.63508

PM7_Dipole_Debye 6.79948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 365.12

PM7_COSMO_Volue_cubic_ang 424.4

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 3.0091640459985918

OPENEYE_Name 4-methoxy-2-phenyl-~{N}-[4-(trifluoromethyl)phenyl]benzamide

SMILES c1ccc(cc1)c2cc(ccc2C(=O)Nc3ccc(cc3)C(F)(F)F)OC

Canonical_SMILES COc1ccc(c(c1)c1ccccc1)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C21H16F3NO2/c1-27-17-11-12-18(19(13-17)14-5-3-2-4-6-14)20(26)25-16-9-7-15(8-10-16)21(22,23)24/h2-13H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H16F3NO2/c1-27-17-11-12-18(19(13-17)14-5-3-2-4-6-14)20(26)25-16-9-7-15(8-10-16)21(22,23)24/h2-13H,1H3,(H,25,26)

AuxInfo 1/1/N:20,1,2,3,4,5,7,8,9,10,11,6,12,13,16,17,18,15,14,19,21,25,26,27,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d7;s8;d6;;d4s5;s12s13;s6d14;s7d8;s9d10;s11d12;s15;;s16;s17s19;d19;s18s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8697,5.2617,0;-4.3369,2.2489,0;-5.2066,3.7502,0;-3.4671,2.7528,0;-4.3368,4.2541,0;.0001,5.7656,0;.8698,4.2643,0;0,2.0104,0;0,3.7604,0;-.8653,4.2617,0;-5.2023,2.7502,0;-3.4627,3.7579,0;.8743,5.2694,0;-1.7306,3.7604,0;1.7381,6.7707,0;-6.0676,2.2489,0;-2.5974,4.2592,0;-1.7292,2.7604,0;1.7396,5.7707,0;-6.5688,3.1142,0;-5.5663,1.3836,0;-6.9329,1.7477,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,5.5104,0;-4.3369,1.7489,0;-5.6404,3.9989,0;-3.0345,2.5021,0;-4.339,4.7541,0;-.0021,6.2656,0;1.3024,4.0136,0;1.2381,6.7699,0;2.2381,6.7714,0;1.7374,7.2707,0;-2.5981,4.7592,0;

Duplicates CHEMBL5198188

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198188.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198188.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198188.sdf

Formula	C₂₁H₁₆F₃NO₂
MW	371.36
InChIKey	JULFHBAFYDUDRS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.7063
PSA	38.33
MR	97.5862
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.15644
PM7_Total_Energy_ev	-4969.28108
PM7_Electronic_Energy_ev	-34786.63508
PM7_Dipole_Debye	6.79948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	365.12
PM7_COSMO_Volue_cubic_ang	424.4
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	3.0091640459985918
OPENEYE_Name	4-methoxy-2-phenyl-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc(cc1)c2cc(ccc2C(=O)Nc3ccc(cc3)C(F)(F)F)OC
Canonical_SMILES	COc1ccc(c(c1)c1ccccc1)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C21H16F3NO2/c1-27-17-11-12-18(19(13-17)14-5-3-2-4-6-14)20(26)25-16-9-7-15(8-10-16)21(22,23)24/h2-13H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H16F3NO2/c1-27-17-11-12-18(19(13-17)14-5-3-2-4-6-14)20(26)25-16-9-7-15(8-10-16)21(22,23)24/h2-13H,1H3,(H,25,26)
AuxInfo	1/1/N:20,1,2,3,4,5,7,8,9,10,11,6,12,13,16,17,18,15,14,19,21,25,26,27,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d7;s8;d6;;d4s5;s12s13;s6d14;s7d8;s9d10;s11d12;s15;;s16;s17s19;d19;s18s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8697,5.2617,0;-4.3369,2.2489,0;-5.2066,3.7502,0;-3.4671,2.7528,0;-4.3368,4.2541,0;.0001,5.7656,0;.8698,4.2643,0;0,2.0104,0;0,3.7604,0;-.8653,4.2617,0;-5.2023,2.7502,0;-3.4627,3.7579,0;.8743,5.2694,0;-1.7306,3.7604,0;1.7381,6.7707,0;-6.0676,2.2489,0;-2.5974,4.2592,0;-1.7292,2.7604,0;1.7396,5.7707,0;-6.5688,3.1142,0;-5.5663,1.3836,0;-6.9329,1.7477,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,5.5104,0;-4.3369,1.7489,0;-5.6404,3.9989,0;-3.0345,2.5021,0;-4.339,4.7541,0;-.0021,6.2656,0;1.3024,4.0136,0;1.2381,6.7699,0;2.2381,6.7714,0;1.7374,7.2707,0;-2.5981,4.7592,0;
Duplicates	CHEMBL5198188
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198188.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198188.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198188.sdf