CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190221 (2532402)

Formula C₁₆H₁₄F₃NO₃

MW 325.29

InChIKey UOBFZAZQGJOVDM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.848

PSA 47.56

MR 78.4167

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.51228

PM7_Total_Energy_ev -4623.68478

PM7_Electronic_Energy_ev -28982.62635

PM7_Dipole_Debye 7.12003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 328.78

PM7_COSMO_Volue_cubic_ang 359.37

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.508512917933131

OPENEYE_Name 2-(4-methoxyphenyl)-~{N}-[3-(trifluoromethoxy)phenyl]acetamide

SMILES c1cc(cc(c1)OC(F)(F)F)NC(=O)Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)OC(F)(F)F

InChI 1/C16H14F3NO3/c1-22-13-7-5-11(6-8-13)9-15(21)20-12-3-2-4-14(10-12)23-16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H14F3NO3/c1-22-13-7-5-11(6-8-13)9-15(21)20-12-3-2-4-14(10-12)23-16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)

AuxInfo 1/1/N:14,1,4,5,2,3,6,7,15,8,9,10,11,12,13,16,21,22,23,17,18,19,20/E:(5,6)(7,8)(17,18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;;s9s13;;s10s13;d13;s11s14;s12s16;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s17;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;-.8675,1.5027,0;4.3274,-3.5101,0;5.1971,-2.0089,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;-.866,4.2604,0;1.7328,-.0038,0;.8646,-1.5025,0;6.0668,-3.5152,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;-1.3012,1.7514,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;

Duplicates CHEMBL5190221

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190221.sdf

Formula	C₁₆H₁₄F₃NO₃
MW	325.29
InChIKey	UOBFZAZQGJOVDM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.848
PSA	47.56
MR	78.4167
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.51228
PM7_Total_Energy_ev	-4623.68478
PM7_Electronic_Energy_ev	-28982.62635
PM7_Dipole_Debye	7.12003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	328.78
PM7_COSMO_Volue_cubic_ang	359.37
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.508512917933131
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-[3-(trifluoromethoxy)phenyl]acetamide
SMILES	c1cc(cc(c1)OC(F)(F)F)NC(=O)Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)OC(F)(F)F
InChI	1/C16H14F3NO3/c1-22-13-7-5-11(6-8-13)9-15(21)20-12-3-2-4-14(10-12)23-16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H14F3NO3/c1-22-13-7-5-11(6-8-13)9-15(21)20-12-3-2-4-14(10-12)23-16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)
AuxInfo	1/1/N:14,1,4,5,2,3,6,7,15,8,9,10,11,12,13,16,21,22,23,17,18,19,20/E:(5,6)(7,8)(17,18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;;s9s13;;s10s13;d13;s11s14;s12s16;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s17;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;-.8675,1.5027,0;4.3274,-3.5101,0;5.1971,-2.0089,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;-.866,4.2604,0;1.7328,-.0038,0;.8646,-1.5025,0;6.0668,-3.5152,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;-1.3012,1.7514,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;
Duplicates	CHEMBL5190221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190221.sdf