CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190019 (2532183)

Formula C₂₃H₂₀F₃NO₄

MW 431.41

InChIKey FFNJIWMBYLUNDS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.7235

PSA 56.79

MR 110.57

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.29407

PM7_Total_Energy_ev -5858.73103

PM7_Electronic_Energy_ev -43893.64144

PM7_Dipole_Debye 7.55103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 428.76

PM7_COSMO_Volue_cubic_ang 486.69

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.9724463316820007

OPENEYE_Name 3-(2,3-dimethoxyphenyl)-4-methoxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide

SMILES c1cc(c(c(c1)OC)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F

Canonical_SMILES COc1ccc(cc1c1cccc(c1OC)OC)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C23H20F3NO4/c1-29-19-12-7-14(13-18(19)17-5-4-6-20(30-2)21(17)31-3)22(28)27-16-10-8-15(9-11-16)23(24,25)26/h4-13H,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H20F3NO4/c1-29-19-12-7-14(13-18(19)17-5-4-6-20(30-2)21(17)31-3)22(28)27-16-10-8-15(9-11-16)23(24,25)26/h4-13H,1-3H3,(H,27,28)

AuxInfo 1/1/N:20,21,22,1,2,8,3,4,5,6,7,9,10,13,14,15,11,12,16,17,18,19,23,29,30,31,24,25,26,27,28/E:(8,9)(10,11)(24,25,26)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;s2;s10s11;s3d10;s4d5;s6d7;s9d12;d8;d11s17;s13;;;;s14;s15s19;d19;s16s20;s17s21;s18s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;-.8675,.4975,0;-3.47,3.0053,0;-2.604,7.5157,0;-.869,7.5157,0;-2.604,6.5105,0;-.869,6.5105,0;.8675,.4975,0;-3.47,2.0001,0;-1.735,3.0053,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6025,3.5028,0;-1.7365,8.0132,0;-1.7365,6.0028,0;-2.6025,1.4924,0;.8675,1.5027,0;0,2.0104,0;-2.6025,4.5028,0;-3.4685,-.0076,0;2.5995,1.4976,0;.866,3.5104,0;-1.7365,9.0132,0;-1.7365,5.0028,0;-3.4685,5.0028,0;-2.6025,.4924,0;1.735,2.0001,0;0,3.0104,0;-.7365,9.0132,0;-2.7365,9.0132,0;-1.7365,10.0132,0;0,-.5,0;-1.3001,.2469,0;-3.9026,3.256,0;-3.0366,7.7664,0;-.4363,7.7664,0;-3.0377,6.2618,0;-.4352,6.2618,0;1.3001,.2469,0;-3.9037,1.7514,0;-1.3023,3.256,0;-3.7185,.4255,0;-3.9015,-.2576,0;-3.2185,-.4406,0;2.8508,1.9299,0;3.0318,1.2463,0;2.3483,1.0653,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-1.3035,4.7528,0;

Duplicates CHEMBL5190019

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190019.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190019.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190019.sdf

Formula	C₂₃H₂₀F₃NO₄
MW	431.41
InChIKey	FFNJIWMBYLUNDS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.7235
PSA	56.79
MR	110.57
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.29407
PM7_Total_Energy_ev	-5858.73103
PM7_Electronic_Energy_ev	-43893.64144
PM7_Dipole_Debye	7.55103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	428.76
PM7_COSMO_Volue_cubic_ang	486.69
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.9724463316820007
OPENEYE_Name	3-(2,3-dimethoxyphenyl)-4-methoxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(c(c(c1)OC)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1c1cccc(c1OC)OC)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C23H20F3NO4/c1-29-19-12-7-14(13-18(19)17-5-4-6-20(30-2)21(17)31-3)22(28)27-16-10-8-15(9-11-16)23(24,25)26/h4-13H,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H20F3NO4/c1-29-19-12-7-14(13-18(19)17-5-4-6-20(30-2)21(17)31-3)22(28)27-16-10-8-15(9-11-16)23(24,25)26/h4-13H,1-3H3,(H,27,28)
AuxInfo	1/1/N:20,21,22,1,2,8,3,4,5,6,7,9,10,13,14,15,11,12,16,17,18,19,23,29,30,31,24,25,26,27,28/E:(8,9)(10,11)(24,25,26)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;s2;s10s11;s3d10;s4d5;s6d7;s9d12;d8;d11s17;s13;;;;s14;s15s19;d19;s16s20;s17s21;s18s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;-.8675,.4975,0;-3.47,3.0053,0;-2.604,7.5157,0;-.869,7.5157,0;-2.604,6.5105,0;-.869,6.5105,0;.8675,.4975,0;-3.47,2.0001,0;-1.735,3.0053,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6025,3.5028,0;-1.7365,8.0132,0;-1.7365,6.0028,0;-2.6025,1.4924,0;.8675,1.5027,0;0,2.0104,0;-2.6025,4.5028,0;-3.4685,-.0076,0;2.5995,1.4976,0;.866,3.5104,0;-1.7365,9.0132,0;-1.7365,5.0028,0;-3.4685,5.0028,0;-2.6025,.4924,0;1.735,2.0001,0;0,3.0104,0;-.7365,9.0132,0;-2.7365,9.0132,0;-1.7365,10.0132,0;0,-.5,0;-1.3001,.2469,0;-3.9026,3.256,0;-3.0366,7.7664,0;-.4363,7.7664,0;-3.0377,6.2618,0;-.4352,6.2618,0;1.3001,.2469,0;-3.9037,1.7514,0;-1.3023,3.256,0;-3.7185,.4255,0;-3.9015,-.2576,0;-3.2185,-.4406,0;2.8508,1.9299,0;3.0318,1.2463,0;2.3483,1.0653,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-1.3035,4.7528,0;
Duplicates	CHEMBL5190019
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190019.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190019.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190019.sdf