CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197450 (2540321)

Formula C₃₀H₃₃N₃O₆

MW 531.61

InChIKey QNSOFHMWPAPHQN-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.84

logP 5.2406

PSA 93.07

MR 149.859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.67784

PM7_Total_Energy_ev -6457.7125

PM7_Electronic_Energy_ev -62488.17172

PM7_Dipole_Debye 6.50185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.055

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 517.13

PM7_COSMO_Volue_cubic_ang 650.04

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.055

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 2.5359994952214295

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

SMILES c1cc(ccc1c2c(n(c(n2)NC(=O)c3cc(c(c(c3)OC)OC)OC)C)CCc4ccc(cc4)OC)OC

Canonical_SMILES COc1ccc(cc1)c1nc(n(c1CCc1ccc(cc1)OC)C)NC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C30H33N3O6/c1-33-24(16-9-19-7-12-22(35-2)13-8-19)27(20-10-14-23(36-3)15-11-20)31-30(33)32-29(34)21-17-25(37-4)28(39-6)26(18-21)38-5/h7-8,10-15,17-18H,9,16H2,1-6H3,(H,31,32,34)/f/h32H

InChI_3D 1S/C30H33N3O6/c1-33-24(16-9-19-7-12-22(35-2)13-8-19)27(20-10-14-23(36-3)15-11-20)31-30(33)32-29(34)21-17-25(37-4)28(39-6)26(18-21)38-5/h7-8,10-15,17-18H,9,16H2,1-6H3,(H,31,32,34)

AuxInfo 1/1/N:23,25,24,26,27,28,3,4,29,1,2,7,8,5,6,30,9,10,13,11,12,15,14,20,16,17,19,18,22,21,31,33,32,34,36,35,37,38,39/E:(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)(25,26)(37,38)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10;s3d4;s5d6;s7d8;s9;d10;d16s17;s11;d19;;s12;;;;;;;s13;s20s29;s19d21;s20s21s23;s21s22;d22;s14s24;s15s25;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-3.901,1.2063,0;-3.3655,2.8566,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-4.8571,1.5165,0;-4.3216,3.1668,0;4.6986,.225,0;4.1647,1.8758,0;-.5889,-.8082,0;3.9583,.8973,0;-3.16,1.8779,0;-1.7727,-2.4331,0;-5.0723,2.4984,0;5.655,.5344,0;5.1211,2.1852,0;5.8711,1.516,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-1.956,-4.1554,0;-6.7663,2.1376,0;6.1832,-1.1152,0;6.278,3.4742,0;7.5648,1.1536,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-2.3616,-3.2414,0;-6.0234,2.807,0;6.3953,-.1379,0;5.3274,3.1636,0;6.8226,1.8238,0;.3166,-1.7734,0;-1.7851,-.2422,0;-3.7961,.7174,0;-2.9936,3.1907,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-5.2276,1.1807,0;-4.4243,3.6561,0;4.5933,-.2638,0;3.7931,2.2103,0;-.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;-6.4316,1.7662,0;-7.101,2.509,0;-7.1378,1.8029,0;5.6946,-1.0091,0;6.6718,-1.2212,0;6.0772,-1.6038,0;6.4332,2.9989,0;6.1227,3.9495,0;6.7532,3.6295,0;7.2298,.7825,0;7.8999,1.5248,0;7.936,.8186,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-1.412,.785,0;-1.1034,1.7361,0;2.3692,1.7486,0;

Duplicates CHEMBL5197450

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197450.sdf

Formula	C₃₀H₃₃N₃O₆
MW	531.61
InChIKey	QNSOFHMWPAPHQN-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.84
logP	5.2406
PSA	93.07
MR	149.859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.67784
PM7_Total_Energy_ev	-6457.7125
PM7_Electronic_Energy_ev	-62488.17172
PM7_Dipole_Debye	6.50185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.055
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	517.13
PM7_COSMO_Volue_cubic_ang	650.04
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.055
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	2.5359994952214295
OPENEYE_Name	3,4,5-trimethoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1-methyl-imidazol-2-yl]benzamide
SMILES	c1cc(ccc1c2c(n(c(n2)NC(=O)c3cc(c(c(c3)OC)OC)OC)C)CCc4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(n(c1CCc1ccc(cc1)OC)C)NC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C30H33N3O6/c1-33-24(16-9-19-7-12-22(35-2)13-8-19)27(20-10-14-23(36-3)15-11-20)31-30(33)32-29(34)21-17-25(37-4)28(39-6)26(18-21)38-5/h7-8,10-15,17-18H,9,16H2,1-6H3,(H,31,32,34)/f/h32H
InChI_3D	1S/C30H33N3O6/c1-33-24(16-9-19-7-12-22(35-2)13-8-19)27(20-10-14-23(36-3)15-11-20)31-30(33)32-29(34)21-17-25(37-4)28(39-6)26(18-21)38-5/h7-8,10-15,17-18H,9,16H2,1-6H3,(H,31,32,34)
AuxInfo	1/1/N:23,25,24,26,27,28,3,4,29,1,2,7,8,5,6,30,9,10,13,11,12,15,14,20,16,17,19,18,22,21,31,33,32,34,36,35,37,38,39/E:(4,5)(7,8)(10,11)(12,13)(14,15)(17,18)(25,26)(37,38)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10;s3d4;s5d6;s7d8;s9;d10;d16s17;s11;d19;;s12;;;;;;;s13;s20s29;s19d21;s20s21s23;s21s22;d22;s14s24;s15s25;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-3.901,1.2063,0;-3.3655,2.8566,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-4.8571,1.5165,0;-4.3216,3.1668,0;4.6986,.225,0;4.1647,1.8758,0;-.5889,-.8082,0;3.9583,.8973,0;-3.16,1.8779,0;-1.7727,-2.4331,0;-5.0723,2.4984,0;5.655,.5344,0;5.1211,2.1852,0;5.8711,1.516,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-1.956,-4.1554,0;-6.7663,2.1376,0;6.1832,-1.1152,0;6.278,3.4742,0;7.5648,1.1536,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-2.3616,-3.2414,0;-6.0234,2.807,0;6.3953,-.1379,0;5.3274,3.1636,0;6.8226,1.8238,0;.3166,-1.7734,0;-1.7851,-.2422,0;-3.7961,.7174,0;-2.9936,3.1907,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-5.2276,1.1807,0;-4.4243,3.6561,0;4.5933,-.2638,0;3.7931,2.2103,0;-.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;-6.4316,1.7662,0;-7.101,2.509,0;-7.1378,1.8029,0;5.6946,-1.0091,0;6.6718,-1.2212,0;6.0772,-1.6038,0;6.4332,2.9989,0;6.1227,3.9495,0;6.7532,3.6295,0;7.2298,.7825,0;7.8999,1.5248,0;7.936,.8186,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-1.412,.785,0;-1.1034,1.7361,0;2.3692,1.7486,0;
Duplicates	CHEMBL5197450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197450.sdf