CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198625 (2541552)

Formula C₂₃H₁₆F₃NO₂

MW 395.38

InChIKey XHIRFIRTJXTTJT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

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 5.91

logP 6.3728

PSA 42.24

MR 105.452

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.77654

PM7_Total_Energy_ev -5214.55922

PM7_Electronic_Energy_ev -35809.88376

PM7_Dipole_Debye 3.02859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 401.45

PM7_COSMO_Volue_cubic_ang 443.23

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 3.0864236379379246

OPENEYE_Name ~{N}-[4-(benzofuran-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

SMILES c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)Cc4ccc(cc4)C(F)(F)F

Canonical_SMILES O=C(Cc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)c1cc2c(o1)cccc2

InChI 1/C23H16F3NO2/c24-23(25,26)18-9-5-15(6-10-18)13-22(28)27-19-11-7-16(8-12-19)21-14-17-3-1-2-4-20(17)29-21/h1-12,14H,13H2,(H,27,28)/f/h27H

InChI_3D 1S/C23H16F3NO2/c24-23(25,26)18-9-5-15(6-10-18)13-22(28)27-19-11-7-16(8-12-19)21-14-17-3-1-2-4-20(17)29-21/h1-12,14H,13H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,12,6,7,4,5,8,9,10,11,22,13,16,15,14,17,18,19,20,21,23,27,28,29,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;d4;s5;s2;;d3s13;s4d5;s6d7;s8d9;s10d11;d12s14;d13s15;;s16s21;s17;s18s21;d21;s19s20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;10.2936,2.2362,0;10.2937,.5012,0;11.2988,2.2363,0;11.2989,.5013,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;9.7961,1.3687,0;11.8065,1.3688,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;7.7961,1.3686,0;8.7961,1.3686,0;12.8065,1.3689,0;7.2962,.5025,0;7.2961,2.2346,0;2.6938,1.3169,0;12.8065,2.3689,0;12.8066,.3689,0;13.8065,1.3689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;10.0429,2.6689,0;10.0431,.0686,0;11.5475,2.6701,0;11.5476,.0676,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;2.8483,-.788,0;8.7962,.8686,0;8.7961,1.8686,0;7.5462,.0695,0;

Duplicates CHEMBL5198625

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198625.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198625.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198625.sdf

Formula	C₂₃H₁₆F₃NO₂
MW	395.38
InChIKey	XHIRFIRTJXTTJT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
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	5.91
logP	6.3728
PSA	42.24
MR	105.452
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.77654
PM7_Total_Energy_ev	-5214.55922
PM7_Electronic_Energy_ev	-35809.88376
PM7_Dipole_Debye	3.02859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	401.45
PM7_COSMO_Volue_cubic_ang	443.23
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	3.0864236379379246
OPENEYE_Name	~{N}-[4-(benzofuran-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILES	c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)Cc4ccc(cc4)C(F)(F)F
Canonical_SMILES	O=C(Cc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)c1cc2c(o1)cccc2
InChI	1/C23H16F3NO2/c24-23(25,26)18-9-5-15(6-10-18)13-22(28)27-19-11-7-16(8-12-19)21-14-17-3-1-2-4-20(17)29-21/h1-12,14H,13H2,(H,27,28)/f/h27H
InChI_3D	1S/C23H16F3NO2/c24-23(25,26)18-9-5-15(6-10-18)13-22(28)27-19-11-7-16(8-12-19)21-14-17-3-1-2-4-20(17)29-21/h1-12,14H,13H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,12,6,7,4,5,8,9,10,11,22,13,16,15,14,17,18,19,20,21,23,27,28,29,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;d4;s5;s2;;d3s13;s4d5;s6d7;s8d9;s10d11;d12s14;d13s15;;s16s21;s17;s18s21;d21;s19s20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;10.2936,2.2362,0;10.2937,.5012,0;11.2988,2.2363,0;11.2989,.5013,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;9.7961,1.3687,0;11.8065,1.3688,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;7.7961,1.3686,0;8.7961,1.3686,0;12.8065,1.3689,0;7.2962,.5025,0;7.2961,2.2346,0;2.6938,1.3169,0;12.8065,2.3689,0;12.8066,.3689,0;13.8065,1.3689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;10.0429,2.6689,0;10.0431,.0686,0;11.5475,2.6701,0;11.5476,.0676,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;2.8483,-.788,0;8.7962,.8686,0;8.7961,1.8686,0;7.5462,.0695,0;
Duplicates	CHEMBL5198625
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198625.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198625.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198625.sdf