CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198690 (2541613)

Formula C₂₃H₂₃NO₅

MW 393.44

InChIKey OGYQRQRWOILINW-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 -123.17807

PM7_Total_Energy_ev -4796.85425

PM7_Electronic_Energy_ev -37979.37844

PM7_Dipole_Debye 4.07229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 421.94

PM7_COSMO_Volue_cubic_ang 470.03

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.7545729915884434

OPENEYE_Name ~{N}-(3,5-dimethoxyphenyl)-4-methoxy-3-(3-methoxyphenyl)benzamide

SMILES c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3cc(cc(c3)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1)NC(=O)c1ccc(c(c1)c1cccc(c1)OC)OC

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

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

AuxInfo 1/1/N:20,22,23,21,1,2,4,3,5,7,6,8,9,10,11,13,14,15,17,18,12,16,19,24,25,26,28,29,27/E:(2,3)(12,13)(19,20)(27,28)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d7;s6s11;s3d6;d8s9;d4s7;s5d12;s8d10;d9s10;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;-.8675,1.5027,0;3.4678,-.0114,0;1.7284,-1.0089,0;.8675,1.5027,0;2.5798,-4.5115,0;.8446,-4.5065,0;1.7077,-6.0116,0;.8675,.4975,0;1.7328,-.0038,0;2.5937,-1.5103,0;1.7167,-4.0064,0;0,2.0104,0;2.6025,.5001,0;2.5797,-5.5115,0;.8358,-5.5116,0;2.5893,-2.5102,0;-.866,3.5104,0;3.4751,1.9963,0;3.4435,-7.0128,0;-.0347,-7.009,0;1.7211,-3.0064,0;3.4531,-3.0141,0;0,3.0104,0;2.6069,1.5001,0;3.445,-6.0128,0;-.0317,-6.009,0;-1.3001,.2469,0;0,-.5,0;3.8949,-1.2691,0;-1.3012,1.7514,0;3.9026,.2354,0;1.2946,-1.2577,0;1.3012,1.7514,0;3.0135,-4.2628,0;.4131,-4.2539,0;1.7077,-6.5116,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.7232,1.5622,0;3.2271,2.4304,0;3.9093,2.2444,0;2.9435,-7.0121,0;3.9435,-7.0136,0;3.4427,-7.5128,0;.4653,-7.0105,0;-.5347,-7.0075,0;-.0362,-7.509,0;1.2891,-2.7545,0;

Duplicates CHEMBL5198690

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198690.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198690.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198690.sdf

Formula	C₂₃H₂₃NO₅
MW	393.44
InChIKey	OGYQRQRWOILINW-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	-123.17807
PM7_Total_Energy_ev	-4796.85425
PM7_Electronic_Energy_ev	-37979.37844
PM7_Dipole_Debye	4.07229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	421.94
PM7_COSMO_Volue_cubic_ang	470.03
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.7545729915884434
OPENEYE_Name	~{N}-(3,5-dimethoxyphenyl)-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILES	c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3cc(cc(c3)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1)NC(=O)c1ccc(c(c1)c1cccc(c1)OC)OC
InChI	1/C23H23NO5/c1-26-18-7-5-6-15(10-18)21-11-16(8-9-22(21)29-4)23(25)24-17-12-19(27-2)14-20(13-17)28-3/h5-14H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23NO5/c1-26-18-7-5-6-15(10-18)21-11-16(8-9-22(21)29-4)23(25)24-17-12-19(27-2)14-20(13-17)28-3/h5-14H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,22,23,21,1,2,4,3,5,7,6,8,9,10,11,13,14,15,17,18,12,16,19,24,25,26,28,29,27/E:(2,3)(12,13)(19,20)(27,28)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d7;s6s11;s3d6;d8s9;d4s7;s5d12;s8d10;d9s10;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;-.8675,1.5027,0;3.4678,-.0114,0;1.7284,-1.0089,0;.8675,1.5027,0;2.5798,-4.5115,0;.8446,-4.5065,0;1.7077,-6.0116,0;.8675,.4975,0;1.7328,-.0038,0;2.5937,-1.5103,0;1.7167,-4.0064,0;0,2.0104,0;2.6025,.5001,0;2.5797,-5.5115,0;.8358,-5.5116,0;2.5893,-2.5102,0;-.866,3.5104,0;3.4751,1.9963,0;3.4435,-7.0128,0;-.0347,-7.009,0;1.7211,-3.0064,0;3.4531,-3.0141,0;0,3.0104,0;2.6069,1.5001,0;3.445,-6.0128,0;-.0317,-6.009,0;-1.3001,.2469,0;0,-.5,0;3.8949,-1.2691,0;-1.3012,1.7514,0;3.9026,.2354,0;1.2946,-1.2577,0;1.3012,1.7514,0;3.0135,-4.2628,0;.4131,-4.2539,0;1.7077,-6.5116,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.7232,1.5622,0;3.2271,2.4304,0;3.9093,2.2444,0;2.9435,-7.0121,0;3.9435,-7.0136,0;3.4427,-7.5128,0;.4653,-7.0105,0;-.5347,-7.0075,0;-.0362,-7.509,0;1.2891,-2.7545,0;
Duplicates	CHEMBL5198690
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198690.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198690.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198690.sdf