CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187220 (2529117)

Formula C₃₆H₃₂N₈O₇

MW 688.7

InChIKey QUPGQQQDAHDFGU-IMWQGXKCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.74

logP 5.2537

PSA 216.58

MR 184.76

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.05991

PM7_Total_Energy_ev -8407.7108

PM7_Electronic_Energy_ev -96025.26174

PM7_Dipole_Debye 11.24395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 585.42

PM7_COSMO_Volue_cubic_ang 807.69

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.477820431472081

OPENEYE_Name (2~{S})-2-[4-[[[3-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]benzimidazole-5-carbonyl]amino]methyl]triazol-1-yl]-~{N}-(3-phenoxyphenyl)pentanediamide

SMILES c1ccc(cc1)Oc2cccc(c2)NC(=O)C(CCC(=O)N)n3cc(nn3)CNC(=O)c4ccc5c(c4)n(cn5)CC(=O)c6ccc(c(c6)O)O

Canonical_SMILES NC(=O)CC[C@H](n1nnc(c1)CNC(=O)c1ccc2c(c1)n(cn2)CC(=O)c1ccc(c(c1)O)O)C(=O)Nc1cccc(c1)Oc1ccccc1

InChI 1/C36H32N8O7/c37-34(48)14-12-29(36(50)40-24-5-4-8-27(17-24)51-26-6-2-1-3-7-26)44-19-25(41-42-44)18-38-35(49)23-9-11-28-30(15-23)43(21-39-28)20-33(47)22-10-13-31(45)32(46)16-22/h1-11,13,15-17,19,21,29,45-46H,12,14,18,20H2,(H2,37,48)(H,38,49)(H,40,50)/f/h38,40H,37H2

InChI_3D 1S/C36H32N8O7/c37-34(48)14-12-29(36(50)40-24-5-4-8-27(17-24)51-26-6-2-1-3-7-26)44-19-25(41-42-44)18-38-35(49)23-9-11-28-30(15-23)43(21-39-28)20-33(47)22-10-13-31(45)32(46)16-22/h1-11,13,15-17,19,21,29,45-46H,12,14,18,20H2,(H2,37,48)(H,38,49)(H,40,50)/t29-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,5,6,7,35,12,34,13,14,15,32,16,33,17,19,18,22,27,23,24,20,36,21,25,26,28,30,29,31,42,44,37,43,38,39,41,40,49,50,45,47,46,48,51/E:(2,3)(6,7)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;d4;s2;d3;s4;d6;;;;;;s5d13;s6d14;s7;s13d20;s8d15;d9s10;d11s15;s12;s14d25;d16;s19;s18;;;s27;s28;s30;s34;s31s35;d17s20;s27;d38;s16s36s39;s17s21s33;s30;s22s31;s29s32;d28;d29;d30;d31;s25;s26;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s33;s33;s34;s34;s35;s35;s36;s42;s42;s43;s44;s49;s50;/rC:-2.977,5.2072,0;-3.7801,4.6113,0;-3.0858,6.2013,0;-8.9605,5.9184,0;;4.6005,4.3774,0;.868,-.4979,0;-8.8459,4.925,0;-4.7013,5.0135,0;-4.0071,6.6036,0;-8.1515,6.5151,0;5.5778,4.5895,0;.868,1.5137,0;4.9637,2.6807,0;-7.1216,5.1189,0;-4.3798,1.5875,0;3.2858,.5022,0;0,1.0058,0;4.2901,3.4268,0;1.736,-.0013,0;1.736,1.0058,0;-7.9306,4.5222,0;-4.8195,6.0117,0;-7.228,6.1184,0;6.2514,3.8435,0;5.9478,2.8853,0;-3.467,1.9957,0;3.3119,3.2189,0;-.8675,1.5033,0;-6.4635,-.8488,0;-6.9045,3.1268,0;-2.5995,1.4982,0;3.0028,2.2678,0;-6.5737,.1451,0;-6.684,1.139,0;-6.7942,2.1329,0;2.6938,-.3126,0;-3.5759,2.9913,0;-4.5559,3.1977,0;-5.0549,2.3258,0;2.6938,1.3168,0;-5.5476,-1.2503,0;-7.8204,3.5283,0;-1.732,1.0008,0;2.6428,3.9621,0;-.8704,2.5033,0;-7.2691,-1.4413,0;-6.0989,3.7192,0;7.2287,4.0557,0;6.618,2.1431,0;-6.4233,6.712,0;-2.5188,5.0072,0;-3.7235,4.1145,0;-2.683,6.4976,0;-9.419,6.1178,0;-.4327,-.2506,0;4.2654,4.7485,0;.8677,-.9979,0;-9.2483,4.6282,0;-5.1028,4.7155,0;-4.0614,7.1006,0;-8.2089,7.0118,0;5.7309,5.0655,0;.868,2.0137,0;4.8085,2.2054,0;-6.664,4.9174,0;-4.4815,1.098,0;3.7858,.5022,0;-2.3508,1.932,0;-2.8483,1.0645,0;3.4784,2.1133,0;2.5273,2.4224,0;-7.0707,.09,0;-6.0768,.2002,0;-7.1809,1.0839,0;-6.187,1.1941,0;-7.2912,2.0778,0;-5.1448,-.9541,0;-5.4925,-1.7473,0;-8.2232,3.2321,0;-1.7306,.5008,0;7.3811,4.5319,0;7.1069,2.2477,0;

Duplicates CHEMBL5187220;CHEMBL5190490

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187220.sdf

Formula	C₃₆H₃₂N₈O₇
MW	688.7
InChIKey	QUPGQQQDAHDFGU-IMWQGXKCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.74
logP	5.2537
PSA	216.58
MR	184.76
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.05991
PM7_Total_Energy_ev	-8407.7108
PM7_Electronic_Energy_ev	-96025.26174
PM7_Dipole_Debye	11.24395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	585.42
PM7_COSMO_Volue_cubic_ang	807.69
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.477820431472081
OPENEYE_Name	(2~{S})-2-[4-[[[3-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]benzimidazole-5-carbonyl]amino]methyl]triazol-1-yl]-~{N}-(3-phenoxyphenyl)pentanediamide
SMILES	c1ccc(cc1)Oc2cccc(c2)NC(=O)C(CCC(=O)N)n3cc(nn3)CNC(=O)c4ccc5c(c4)n(cn5)CC(=O)c6ccc(c(c6)O)O
Canonical_SMILES	NC(=O)CC[C@H](n1nnc(c1)CNC(=O)c1ccc2c(c1)n(cn2)CC(=O)c1ccc(c(c1)O)O)C(=O)Nc1cccc(c1)Oc1ccccc1
InChI	1/C36H32N8O7/c37-34(48)14-12-29(36(50)40-24-5-4-8-27(17-24)51-26-6-2-1-3-7-26)44-19-25(41-42-44)18-38-35(49)23-9-11-28-30(15-23)43(21-39-28)20-33(47)22-10-13-31(45)32(46)16-22/h1-11,13,15-17,19,21,29,45-46H,12,14,18,20H2,(H2,37,48)(H,38,49)(H,40,50)/f/h38,40H,37H2
InChI_3D	1S/C36H32N8O7/c37-34(48)14-12-29(36(50)40-24-5-4-8-27(17-24)51-26-6-2-1-3-7-26)44-19-25(41-42-44)18-38-35(49)23-9-11-28-30(15-23)43(21-39-28)20-33(47)22-10-13-31(45)32(46)16-22/h1-11,13,15-17,19,21,29,45-46H,12,14,18,20H2,(H2,37,48)(H,38,49)(H,40,50)/t29-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,5,6,7,35,12,34,13,14,15,32,16,33,17,19,18,22,27,23,24,20,36,21,25,26,28,30,29,31,42,44,37,43,38,39,41,40,49,50,45,47,46,48,51/E:(2,3)(6,7)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;d4;s2;d3;s4;d6;;;;;;s5d13;s6d14;s7;s13d20;s8d15;d9s10;d11s15;s12;s14d25;d16;s19;s18;;;s27;s28;s30;s34;s31s35;d17s20;s27;d38;s16s36s39;s17s21s33;s30;s22s31;s29s32;d28;d29;d30;d31;s25;s26;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s33;s33;s34;s34;s35;s35;s36;s42;s42;s43;s44;s49;s50;/rC:-2.977,5.2072,0;-3.7801,4.6113,0;-3.0858,6.2013,0;-8.9605,5.9184,0;;4.6005,4.3774,0;.868,-.4979,0;-8.8459,4.925,0;-4.7013,5.0135,0;-4.0071,6.6036,0;-8.1515,6.5151,0;5.5778,4.5895,0;.868,1.5137,0;4.9637,2.6807,0;-7.1216,5.1189,0;-4.3798,1.5875,0;3.2858,.5022,0;0,1.0058,0;4.2901,3.4268,0;1.736,-.0013,0;1.736,1.0058,0;-7.9306,4.5222,0;-4.8195,6.0117,0;-7.228,6.1184,0;6.2514,3.8435,0;5.9478,2.8853,0;-3.467,1.9957,0;3.3119,3.2189,0;-.8675,1.5033,0;-6.4635,-.8488,0;-6.9045,3.1268,0;-2.5995,1.4982,0;3.0028,2.2678,0;-6.5737,.1451,0;-6.684,1.139,0;-6.7942,2.1329,0;2.6938,-.3126,0;-3.5759,2.9913,0;-4.5559,3.1977,0;-5.0549,2.3258,0;2.6938,1.3168,0;-5.5476,-1.2503,0;-7.8204,3.5283,0;-1.732,1.0008,0;2.6428,3.9621,0;-.8704,2.5033,0;-7.2691,-1.4413,0;-6.0989,3.7192,0;7.2287,4.0557,0;6.618,2.1431,0;-6.4233,6.712,0;-2.5188,5.0072,0;-3.7235,4.1145,0;-2.683,6.4976,0;-9.419,6.1178,0;-.4327,-.2506,0;4.2654,4.7485,0;.8677,-.9979,0;-9.2483,4.6282,0;-5.1028,4.7155,0;-4.0614,7.1006,0;-8.2089,7.0118,0;5.7309,5.0655,0;.868,2.0137,0;4.8085,2.2054,0;-6.664,4.9174,0;-4.4815,1.098,0;3.7858,.5022,0;-2.3508,1.932,0;-2.8483,1.0645,0;3.4784,2.1133,0;2.5273,2.4224,0;-7.0707,.09,0;-6.0768,.2002,0;-7.1809,1.0839,0;-6.187,1.1941,0;-7.2912,2.0778,0;-5.1448,-.9541,0;-5.4925,-1.7473,0;-8.2232,3.2321,0;-1.7306,.5008,0;7.3811,4.5319,0;7.1069,2.2477,0;
Duplicates	CHEMBL5187220;CHEMBL5190490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187220.sdf