CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197637 (2540521)

Formula C₂₈H₂₅N₃O₆

MW 499.52

InChIKey SXNSXPFVTXUDGU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.5038

PSA 108.75

MR 137.718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.14881

PM7_Total_Energy_ev -6104.17665

PM7_Electronic_Energy_ev -55331.64102

PM7_Dipole_Debye 4.31168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 478.91

PM7_COSMO_Volue_cubic_ang 589.5

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.7865605352591336

OPENEYE_Name 4-methoxy-~{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(cc3)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(cc1)OC

InChI 1/C28H25N3O6/c1-31-24(26(33)25(32)18-7-13-21(36-3)14-8-18)23(17-5-11-20(35-2)12-6-17)29-28(31)30-27(34)19-9-15-22(37-4)16-10-19/h5-16H,1-4H3,(H,29,30,34)/f/h30H

InChI_3D 1S/C28H25N3O6/c1-31-24(26(33)25(32)18-7-13-21(36-3)14-8-18)23(17-5-11-20(35-2)12-6-17)29-28(31)30-27(34)19-9-15-22(37-4)16-10-19/h5-16H,1-4H3,(H,29,30,34)

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,23,21,29,31,30,32,34,33,35,36,37/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;d19;;s14;s15;s20s22;;;;;s19d21;s20s21s25;s21s23;d22;d23;d24;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-3.336,3.7575,0;-3.8715,2.1072,0;4.3452,3.7546,0;4.8792,2.1038,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-4.2921,4.0677,0;-4.8276,2.4174,0;5.3016,4.064,0;5.8356,2.4132,0;-.5889,-.8082,0;-3.1305,2.7788,0;4.1388,2.7761,0;-1.7727,-2.4331,0;-5.0428,3.3993,0;6.0517,3.3948,0;;-.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;7.2123,4.6804,0;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;7.0031,3.7026,0;.3166,-1.7734,0;-1.7851,-.2422,0;-2.964,4.0916,0;-3.7666,1.6183,0;3.9736,4.0891,0;4.7739,1.615,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-4.3948,4.557,0;-5.1981,2.0816,0;5.4048,4.5532,0;6.2057,2.077,0;-.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;6.7234,4.785,0;7.7013,4.5758,0;7.3169,5.1694,0;3.3493,1.1554,0;

Duplicates CHEMBL5197637

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197637.sdf

Formula	C₂₈H₂₅N₃O₆
MW	499.52
InChIKey	SXNSXPFVTXUDGU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.5038
PSA	108.75
MR	137.718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.14881
PM7_Total_Energy_ev	-6104.17665
PM7_Electronic_Energy_ev	-55331.64102
PM7_Dipole_Debye	4.31168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	478.91
PM7_COSMO_Volue_cubic_ang	589.5
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.7865605352591336
OPENEYE_Name	4-methoxy-~{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(cc3)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(cc1)OC
InChI	1/C28H25N3O6/c1-31-24(26(33)25(32)18-7-13-21(36-3)14-8-18)23(17-5-11-20(35-2)12-6-17)29-28(31)30-27(34)19-9-15-22(37-4)16-10-19/h5-16H,1-4H3,(H,29,30,34)/f/h30H
InChI_3D	1S/C28H25N3O6/c1-31-24(26(33)25(32)18-7-13-21(36-3)14-8-18)23(17-5-11-20(35-2)12-6-17)29-28(31)30-27(34)19-9-15-22(37-4)16-10-19/h5-16H,1-4H3,(H,29,30,34)
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,23,21,29,31,30,32,34,33,35,36,37/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;d19;;s14;s15;s20s22;;;;;s19d21;s20s21s25;s21s23;d22;d23;d24;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-3.336,3.7575,0;-3.8715,2.1072,0;4.3452,3.7546,0;4.8792,2.1038,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-4.2921,4.0677,0;-4.8276,2.4174,0;5.3016,4.064,0;5.8356,2.4132,0;-.5889,-.8082,0;-3.1305,2.7788,0;4.1388,2.7761,0;-1.7727,-2.4331,0;-5.0428,3.3993,0;6.0517,3.3948,0;;-.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;7.2123,4.6804,0;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;7.0031,3.7026,0;.3166,-1.7734,0;-1.7851,-.2422,0;-2.964,4.0916,0;-3.7666,1.6183,0;3.9736,4.0891,0;4.7739,1.615,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-4.3948,4.557,0;-5.1981,2.0816,0;5.4048,4.5532,0;6.2057,2.077,0;-.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;6.7234,4.785,0;7.7013,4.5758,0;7.3169,5.1694,0;3.3493,1.1554,0;
Duplicates	CHEMBL5197637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197637.sdf