CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185182 (2526943)

Formula C₂₈H₂₉N₃O₄

MW 471.55

InChIKey VAZKGECKHKCCPJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.2234

PSA 74.61

MR 136.875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.83875

PM7_Total_Energy_ev -5568.3482

PM7_Electronic_Energy_ev -51506.02258

PM7_Dipole_Debye 5.74392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.043

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 467.47

PM7_COSMO_Volue_cubic_ang 583.84

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.043

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.173

PM7_Electronigativity_ev 4.173

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.2498616279069767

OPENEYE_Name 4-methoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1-methyl-imidazol-2-yl]benzamide

SMILES c1cc(ccc1c2c(n(c(n2)NC(=O)c3ccc(cc3)OC)C)CCc4ccc(cc4)OC)OC

Canonical_SMILES COc1ccc(cc1)c1nc(n(c1CCc1ccc(cc1)OC)C)NC(=O)c1ccc(cc1)OC

InChI 1/C28H29N3O4/c1-31-25(18-7-19-5-12-22(33-2)13-6-19)26(20-8-14-23(34-3)15-9-20)29-28(31)30-27(32)21-10-16-24(35-4)17-11-21/h5-6,8-17H,7,18H2,1-4H3,(H,29,30,32)/f/h30H

InChI_3D 1S/C28H29N3O4/c1-31-25(18-7-19-5-12-22(33-2)13-6-19)26(20-8-14-23(34-3)15-9-20)29-28(31)30-27(32)21-10-16-24(35-4)17-11-21/h5-6,8-17H,7,18H2,1-4H3,(H,29,30,32)

AuxInfo 1/1/N:23,26,24,25,5,6,27,1,2,3,4,11,12,7,8,9,10,28,15,13,14,18,16,17,20,19,22,21,29,31,30,32,35,33,34/E:(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;d19;;s14;;;;;s15;s20s27;s19d21;s20s21s23;s21s22;d22;s16s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;4.3452,3.7546,0;4.8792,2.1038,0;-3.901,1.2063,0;-3.3655,2.8566,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;5.3016,4.064,0;5.8356,2.4132,0;-4.8571,1.5165,0;-4.3216,3.1668,0;-.5889,-.8082,0;4.1388,2.7761,0;-3.16,1.8779,0;-1.7727,-2.4331,0;6.0517,3.3948,0;-5.0723,2.4984,0;;-.3065,.9519,0;1.3131,.9519,0;3.1874,2.4683,0;.4992,2.5426,0;-1.956,-4.1554,0;7.2123,4.6804,0;-6.7663,2.1376,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;2.4451,3.1385,0;-2.3616,-3.2414,0;7.0031,3.7026,0;-6.0234,2.807,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.9736,4.0891,0;4.7739,1.615,0;-3.7961,.7174,0;-2.9936,3.1907,0;-.5685,-2.99,0;-2.6719,-1.4575,0;5.4048,4.5532,0;6.2057,2.077,0;-5.2276,1.1807,0;-4.4243,3.6561,0;-.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;6.7234,4.785,0;7.7013,4.5758,0;7.3169,5.1694,0;-6.4316,1.7662,0;-7.101,2.509,0;-7.1378,1.8029,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-1.412,.785,0;-1.1034,1.7361,0;3.3493,1.1554,0;

Duplicates CHEMBL5185182

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185182.sdf

Formula	C₂₈H₂₉N₃O₄
MW	471.55
InChIKey	VAZKGECKHKCCPJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.2234
PSA	74.61
MR	136.875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.83875
PM7_Total_Energy_ev	-5568.3482
PM7_Electronic_Energy_ev	-51506.02258
PM7_Dipole_Debye	5.74392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.043
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	467.47
PM7_COSMO_Volue_cubic_ang	583.84
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.043
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.173
PM7_Electronigativity_ev	4.173
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.2498616279069767
OPENEYE_Name	4-methoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1-methyl-imidazol-2-yl]benzamide
SMILES	c1cc(ccc1c2c(n(c(n2)NC(=O)c3ccc(cc3)OC)C)CCc4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(n(c1CCc1ccc(cc1)OC)C)NC(=O)c1ccc(cc1)OC
InChI	1/C28H29N3O4/c1-31-25(18-7-19-5-12-22(33-2)13-6-19)26(20-8-14-23(34-3)15-9-20)29-28(31)30-27(32)21-10-16-24(35-4)17-11-21/h5-6,8-17H,7,18H2,1-4H3,(H,29,30,32)/f/h30H
InChI_3D	1S/C28H29N3O4/c1-31-25(18-7-19-5-12-22(33-2)13-6-19)26(20-8-14-23(34-3)15-9-20)29-28(31)30-27(32)21-10-16-24(35-4)17-11-21/h5-6,8-17H,7,18H2,1-4H3,(H,29,30,32)
AuxInfo	1/1/N:23,26,24,25,5,6,27,1,2,3,4,11,12,7,8,9,10,28,15,13,14,18,16,17,20,19,22,21,29,31,30,32,35,33,34/E:(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;d19;;s14;;;;;s15;s20s27;s19d21;s20s21s23;s21s22;d22;s16s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;4.3452,3.7546,0;4.8792,2.1038,0;-3.901,1.2063,0;-3.3655,2.8566,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;5.3016,4.064,0;5.8356,2.4132,0;-4.8571,1.5165,0;-4.3216,3.1668,0;-.5889,-.8082,0;4.1388,2.7761,0;-3.16,1.8779,0;-1.7727,-2.4331,0;6.0517,3.3948,0;-5.0723,2.4984,0;;-.3065,.9519,0;1.3131,.9519,0;3.1874,2.4683,0;.4992,2.5426,0;-1.956,-4.1554,0;7.2123,4.6804,0;-6.7663,2.1376,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;2.4451,3.1385,0;-2.3616,-3.2414,0;7.0031,3.7026,0;-6.0234,2.807,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.9736,4.0891,0;4.7739,1.615,0;-3.7961,.7174,0;-2.9936,3.1907,0;-.5685,-2.99,0;-2.6719,-1.4575,0;5.4048,4.5532,0;6.2057,2.077,0;-5.2276,1.1807,0;-4.4243,3.6561,0;-.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;6.7234,4.785,0;7.7013,4.5758,0;7.3169,5.1694,0;-6.4316,1.7662,0;-7.101,2.509,0;-7.1378,1.8029,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-1.412,.785,0;-1.1034,1.7361,0;3.3493,1.1554,0;
Duplicates	CHEMBL5185182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185182.sdf