CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194006 (2536567)

Formula C₂₉H₂₇N₃O₇

MW 529.55

InChIKey UPATUJMEYKXRID-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.71

logP 4.5124

PSA 117.98

MR 144.21

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.22236

PM7_Total_Energy_ev -6548.86698

PM7_Electronic_Energy_ev -60637.14171

PM7_Dipole_Debye 4.41177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 504.61

PM7_COSMO_Volue_cubic_ang 621.5

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 2.782857555663706

OPENEYE_Name 3,4-dimethoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxo-acetyl]-1-methyl-imidazol-2-yl]benzamide

SMILES c1cc(ccc1c2c(n(c(n2)NC(=O)c3ccc(c(c3)OC)OC)C)C(=O)C(=O)c4ccc(cc4)OC)OC

Canonical_SMILES COc1ccc(cc1)c1nc(n(c1C(=O)C(=O)c1ccc(cc1)OC)C)NC(=O)c1ccc(c(c1)OC)OC

InChI 1/C29H27N3O7/c1-32-25(27(34)26(33)18-8-13-21(37-3)14-9-18)24(17-6-11-20(36-2)12-7-17)30-29(32)31-28(35)19-10-15-22(38-4)23(16-19)39-5/h6-16H,1-5H3,(H,30,31,35)/f/h31H

InChI_3D 1S/C29H27N3O7/c1-32-25(27(34)26(33)18-8-13-21(37-3)14-9-18)24(17-6-11-20(36-2)12-7-17)30-29(32)31-28(35)19-10-15-22(38-4)23(16-19)39-5/h6-16H,1-5H3,(H,30,31,35)

AuxInfo 1/1/N:25,26,27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,23,21,30,32,31,33,35,34,36,37,38,39/E:(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s6d7;s8d9;s10;s11d17;s12;d19;;s13;s14;s20s22;;;;;;s19d21;s20s21s25;s21s23;d22;d23;d24;s15s26;s16s27;s17s28;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-3.336,3.7575,0;-3.8715,2.1072,0;4.3495,3.7537,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-4.2921,4.0677,0;-4.8276,2.4174,0;5.2996,4.0656,0;4.8859,2.1036,0;-.5889,-.8082,0;-3.1305,2.7788,0;4.1388,2.7761,0;-1.7727,-2.4331,0;-5.0428,3.3993,0;6.0467,3.3931,0;5.8437,2.4087,0;;-.3065,.9519,0;1.3131,.9519,0;-2.1793,2.4701,0;3.1874,2.4683,0;-1.9711,1.492,0;.4992,2.5426,0;-1.956,-4.1554,0;-6.2022,4.686,0;7.2017,4.6838,0;7.5379,2.0488,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;-1.4365,3.1395,0;2.4451,3.1385,0;-2.7139,.8226,0;-2.3616,-3.2414,0;-5.9939,3.7079,0;6.9968,3.705,0;6.5869,1.7396,0;.3166,-1.7734,0;-1.7851,-.2422,0;-2.964,4.0916,0;-3.7666,1.6183,0;3.9779,4.0882,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-4.3948,4.557,0;-5.1981,2.0816,0;5.4028,4.5548,0;4.7806,1.6148,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.499,-3.9527,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-5.7132,4.7901,0;-6.6913,4.5818,0;-6.3064,5.175,0;6.7123,4.7863,0;7.6911,4.5813,0;7.3042,5.1732,0;7.3833,2.5243,0;7.6925,1.5732,0;8.0134,2.2033,0;3.3493,1.1554,0;

Duplicates CHEMBL5194006

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194006.sdf

Formula	C₂₉H₂₇N₃O₇
MW	529.55
InChIKey	UPATUJMEYKXRID-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.71
logP	4.5124
PSA	117.98
MR	144.21
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.22236
PM7_Total_Energy_ev	-6548.86698
PM7_Electronic_Energy_ev	-60637.14171
PM7_Dipole_Debye	4.41177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	504.61
PM7_COSMO_Volue_cubic_ang	621.5
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	2.782857555663706
OPENEYE_Name	3,4-dimethoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxo-acetyl]-1-methyl-imidazol-2-yl]benzamide
SMILES	c1cc(ccc1c2c(n(c(n2)NC(=O)c3ccc(c(c3)OC)OC)C)C(=O)C(=O)c4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(n(c1C(=O)C(=O)c1ccc(cc1)OC)C)NC(=O)c1ccc(c(c1)OC)OC
InChI	1/C29H27N3O7/c1-32-25(27(34)26(33)18-8-13-21(37-3)14-9-18)24(17-6-11-20(36-2)12-7-17)30-29(32)31-28(35)19-10-15-22(38-4)23(16-19)39-5/h6-16H,1-5H3,(H,30,31,35)/f/h31H
InChI_3D	1S/C29H27N3O7/c1-32-25(27(34)26(33)18-8-13-21(37-3)14-9-18)24(17-6-11-20(36-2)12-7-17)30-29(32)31-28(35)19-10-15-22(38-4)23(16-19)39-5/h6-16H,1-5H3,(H,30,31,35)
AuxInfo	1/1/N:25,26,27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,23,21,30,32,31,33,35,34,36,37,38,39/E:(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s6d7;s8d9;s10;s11d17;s12;d19;;s13;s14;s20s22;;;;;;s19d21;s20s21s25;s21s23;d22;d23;d24;s15s26;s16s27;s17s28;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-3.336,3.7575,0;-3.8715,2.1072,0;4.3495,3.7537,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-4.2921,4.0677,0;-4.8276,2.4174,0;5.2996,4.0656,0;4.8859,2.1036,0;-.5889,-.8082,0;-3.1305,2.7788,0;4.1388,2.7761,0;-1.7727,-2.4331,0;-5.0428,3.3993,0;6.0467,3.3931,0;5.8437,2.4087,0;;-.3065,.9519,0;1.3131,.9519,0;-2.1793,2.4701,0;3.1874,2.4683,0;-1.9711,1.492,0;.4992,2.5426,0;-1.956,-4.1554,0;-6.2022,4.686,0;7.2017,4.6838,0;7.5379,2.0488,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;-1.4365,3.1395,0;2.4451,3.1385,0;-2.7139,.8226,0;-2.3616,-3.2414,0;-5.9939,3.7079,0;6.9968,3.705,0;6.5869,1.7396,0;.3166,-1.7734,0;-1.7851,-.2422,0;-2.964,4.0916,0;-3.7666,1.6183,0;3.9779,4.0882,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-4.3948,4.557,0;-5.1981,2.0816,0;5.4028,4.5548,0;4.7806,1.6148,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.499,-3.9527,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-5.7132,4.7901,0;-6.6913,4.5818,0;-6.3064,5.175,0;6.7123,4.7863,0;7.6911,4.5813,0;7.3042,5.1732,0;7.3833,2.5243,0;7.6925,1.5732,0;8.0134,2.2033,0;3.3493,1.1554,0;
Duplicates	CHEMBL5194006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194006.sdf