CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195419 (2538137)

Formula C₂₃H₂₃NO₅

MW 393.44

InChIKey RUNVGTAGWFZBPS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.7133

PSA 66.02

MR 112.06

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.37968

PM7_Total_Energy_ev -4796.61219

PM7_Electronic_Energy_ev -38728.29115

PM7_Dipole_Debye 4.85012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 418.51

PM7_COSMO_Volue_cubic_ang 477.5

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 2.510214657499036

OPENEYE_Name ~{N}-(2,4-dimethoxyphenyl)-4-methoxy-3-(3-methoxyphenyl)benzamide

SMILES c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3OC)OC

Canonical_SMILES COc1ccc(c(c1)OC)NC(=O)c1ccc(c(c1)c1cccc(c1)OC)OC

InChI 1/C23H23NO5/c1-26-17-7-5-6-15(12-17)19-13-16(8-11-21(19)28-3)23(25)24-20-10-9-18(27-2)14-22(20)29-4/h5-14H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23NO5/c1-26-17-7-5-6-15(12-17)19-13-16(8-11-21(19)28-3)23(25)24-20-10-9-18(27-2)14-22(20)29-4/h5-14H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,5,3,7,4,6,9,8,10,11,13,15,16,12,14,17,18,19,24,25,26,27,28,29/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;s2d9;s8s11;s3d8;s4;d5s9;s7d10;s6d12;s10d14;s13;;;;;s14s19;d19;s15s20;s16s21;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:-.8675,.4975,0;;3.4634,-1.0166,0;2.5865,-4.5103,0;-.8675,1.5027,0;3.4678,-.0114,0;2.5821,-5.5103,0;1.7284,-1.0089,0;.8675,1.5027,0;.847,-5.5077,0;.8675,.4975,0;1.7328,-.0038,0;2.5937,-1.5103,0;1.7167,-4.0064,0;0,2.0104,0;1.7168,-6.0116,0;2.6025,.5001,0;.8425,-4.5026,0;2.5893,-2.5102,0;-.866,3.5104,0;.8508,-7.5116,0;3.4751,1.9963,0;-.8895,-4.5001,0;1.7211,-3.0064,0;3.4531,-3.0141,0;0,3.0104,0;1.7168,-7.0116,0;2.6069,1.5001,0;-.0228,-4.0013,0;-1.3001,.2469,0;0,-.5,0;3.8949,-1.2691,0;3.0202,-4.2615,0;-1.3012,1.7514,0;3.9026,.2354,0;3.0148,-5.7609,0;1.2946,-1.2577,0;1.3012,1.7514,0;.4143,-5.7584,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.6008,-7.0786,0;1.1008,-7.9446,0;.4177,-7.7616,0;3.7232,1.5622,0;3.2271,2.4304,0;3.9093,2.2444,0;-.6402,-4.9334,0;-1.1389,-4.0667,0;-1.3229,-4.7494,0;1.2891,-2.7545,0;

Duplicates CHEMBL5195419

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195419.sdf

Formula	C₂₃H₂₃NO₅
MW	393.44
InChIKey	RUNVGTAGWFZBPS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.7133
PSA	66.02
MR	112.06
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.37968
PM7_Total_Energy_ev	-4796.61219
PM7_Electronic_Energy_ev	-38728.29115
PM7_Dipole_Debye	4.85012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	418.51
PM7_COSMO_Volue_cubic_ang	477.5
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	2.510214657499036
OPENEYE_Name	~{N}-(2,4-dimethoxyphenyl)-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILES	c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3OC)OC
Canonical_SMILES	COc1ccc(c(c1)OC)NC(=O)c1ccc(c(c1)c1cccc(c1)OC)OC
InChI	1/C23H23NO5/c1-26-17-7-5-6-15(12-17)19-13-16(8-11-21(19)28-3)23(25)24-20-10-9-18(27-2)14-22(20)29-4/h5-14H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23NO5/c1-26-17-7-5-6-15(12-17)19-13-16(8-11-21(19)28-3)23(25)24-20-10-9-18(27-2)14-22(20)29-4/h5-14H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,5,3,7,4,6,9,8,10,11,13,15,16,12,14,17,18,19,24,25,26,27,28,29/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;s2d9;s8s11;s3d8;s4;d5s9;s7d10;s6d12;s10d14;s13;;;;;s14s19;d19;s15s20;s16s21;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:-.8675,.4975,0;;3.4634,-1.0166,0;2.5865,-4.5103,0;-.8675,1.5027,0;3.4678,-.0114,0;2.5821,-5.5103,0;1.7284,-1.0089,0;.8675,1.5027,0;.847,-5.5077,0;.8675,.4975,0;1.7328,-.0038,0;2.5937,-1.5103,0;1.7167,-4.0064,0;0,2.0104,0;1.7168,-6.0116,0;2.6025,.5001,0;.8425,-4.5026,0;2.5893,-2.5102,0;-.866,3.5104,0;.8508,-7.5116,0;3.4751,1.9963,0;-.8895,-4.5001,0;1.7211,-3.0064,0;3.4531,-3.0141,0;0,3.0104,0;1.7168,-7.0116,0;2.6069,1.5001,0;-.0228,-4.0013,0;-1.3001,.2469,0;0,-.5,0;3.8949,-1.2691,0;3.0202,-4.2615,0;-1.3012,1.7514,0;3.9026,.2354,0;3.0148,-5.7609,0;1.2946,-1.2577,0;1.3012,1.7514,0;.4143,-5.7584,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.6008,-7.0786,0;1.1008,-7.9446,0;.4177,-7.7616,0;3.7232,1.5622,0;3.2271,2.4304,0;3.9093,2.2444,0;-.6402,-4.9334,0;-1.1389,-4.0667,0;-1.3229,-4.7494,0;1.2891,-2.7545,0;
Duplicates	CHEMBL5195419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195419.sdf