CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193954 (2536512)

Formula C₃₆H₄₀N₁₀O₆

MW 708.78

InChIKey VNASMOKCNDISMK-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 16

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.27

logP 5.1398

PSA 182.08

MR 194.117

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.48736

PM7_Total_Energy_ev -8592.54963

PM7_Electronic_Energy_ev -107739.67215

PM7_Dipole_Debye 6.76419

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 551.61

PM7_COSMO_Volue_cubic_ang 853.59

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.758303858135634

OPENEYE_Name methyl 2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-5-methoxycarbonyl-benzimidazol-1-yl]butyl]benzimidazole-5-carboxylate

SMILES c1cc2c(cc1C(=O)OC)nc(n2CCCCn3c4ccc(cc4nc3NC(=O)c5cc(nn5CC)C)C(=O)OC)NC(=O)c6cc(nn6CC)C

Canonical_SMILES COC(=O)c1ccc2c(c1)nc(n2CCCCn1c(NC(=O)c2cc(nn2CC)C)nc2c1ccc(c2)C(=O)OC)NC(=O)c1cc(nn1CC)C

InChI 1/C36H40N10O6/c1-7-45-29(17-21(3)41-45)31(47)39-35-37-25-19-23(33(49)51-5)11-13-27(25)43(35)15-9-10-16-44-28-14-12-24(34(50)52-6)20-26(28)38-36(44)40-32(48)30-18-22(4)42-46(30)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,37,39,47)(H,38,40,48)/f/h39-40H

InChI_3D 1S/C36H40N10O6/c1-7-45-29(17-21(3)41-45)31(47)39-35-37-25-19-23(33(49)51-5)11-13-27(25)43(35)15-9-10-16-44-28-14-12-24(34(50)52-6)20-26(28)38-36(44)40-32(48)30-18-22(4)42-46(30)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,37,39,47)(H,38,40,48)

AuxInfo 1/1/N:27,28,25,26,29,30,33,34,31,32,1,2,3,4,35,36,7,8,5,6,17,18,9,10,11,12,13,14,15,16,23,24,21,22,19,20,37,38,45,46,39,40,41,42,43,44,49,50,47,48,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/gE:(1,2)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;s3d11;s4d12;d7;d8;s7;s8;;;s9;s10;s15;s16;s17;s18;;;;;;s31;s27;s28;s31;s32;s11d19;s12d20;d17;d18;s13s19s35;s14s20s36;s15s33s39;s16s34s40;s19s23;s20s24;d21;d22;d23;d24;s21s29;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;s46;/rC:;6.9329,5.3772,0;.868,.5079,0;6.0649,4.8693,0;.868,-1.5037,0;6.0649,6.8809,0;6.3736,-2.1804,0;4.018,8.3659,0;0,-1.0058,0;6.9329,6.383,0;1.736,-1.0071,0;5.1969,6.3843,0;1.736,0,0;5.1969,5.3772,0;5.7859,-1.3695,0;3.0219,8.2624,0;7.3241,-1.87,0;4.2245,9.3443,0;3.2858,-.5036,0;3.6471,5.8808,0;-.8653,-1.507,0;7.7982,6.8842,0;4.7859,-1.3695,0;2.147,6.7468,0;8.1322,-2.459,0;5.1387,9.7496,0;5.755,1.3435,0;.657,9.5922,0;-2.5974,-1.5094,0;8.6621,8.3855,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;1.6352,9.3845,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;4.2391,6.6956,0;7.3287,-.8696,0;3.3604,9.8485,0;2.6938,.311,0;4.2391,5.0662,0;6.3735,-.5584,0;2.6134,9.1768,0;4.2858,-.5035,0;2.6471,5.8808,0;-.8639,-2.507,0;8.6649,6.3855,0;4.2859,-2.2356,0;1.147,6.7467,0;-1.732,-1.0082,0;7.7968,7.8842,0;-.4337,.2487,0;7.3666,5.1285,0;.868,1.0079,0;6.0649,4.3693,0;.8677,-2.0037,0;6.0651,7.3809,0;6.2192,-2.6559,0;4.3527,7.9944,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;5.3413,9.2925,0;4.936,10.2067,0;5.5958,9.9523,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;.7608,10.0813,0;.5531,9.1031,0;.1679,9.696,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;8.4115,8.8181,0;8.9127,7.9528,0;9.0948,8.6361,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;5.5888,.2379,0;6.5398,.5472,0;1.5313,8.8954,0;1.739,9.8736,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;4.5358,-.0705,0;2.3971,5.4477,0;

Duplicates CHEMBL5193954

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193954.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193954.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193954.sdf

Formula	C₃₆H₄₀N₁₀O₆
MW	708.78
InChIKey	VNASMOKCNDISMK-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	16
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.27
logP	5.1398
PSA	182.08
MR	194.117
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.48736
PM7_Total_Energy_ev	-8592.54963
PM7_Electronic_Energy_ev	-107739.67215
PM7_Dipole_Debye	6.76419
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	551.61
PM7_COSMO_Volue_cubic_ang	853.59
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.758303858135634
OPENEYE_Name	methyl 2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-5-methoxycarbonyl-benzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
SMILES	c1cc2c(cc1C(=O)OC)nc(n2CCCCn3c4ccc(cc4nc3NC(=O)c5cc(nn5CC)C)C(=O)OC)NC(=O)c6cc(nn6CC)C
Canonical_SMILES	COC(=O)c1ccc2c(c1)nc(n2CCCCn1c(NC(=O)c2cc(nn2CC)C)nc2c1ccc(c2)C(=O)OC)NC(=O)c1cc(nn1CC)C
InChI	1/C36H40N10O6/c1-7-45-29(17-21(3)41-45)31(47)39-35-37-25-19-23(33(49)51-5)11-13-27(25)43(35)15-9-10-16-44-28-14-12-24(34(50)52-6)20-26(28)38-36(44)40-32(48)30-18-22(4)42-46(30)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,37,39,47)(H,38,40,48)/f/h39-40H
InChI_3D	1S/C36H40N10O6/c1-7-45-29(17-21(3)41-45)31(47)39-35-37-25-19-23(33(49)51-5)11-13-27(25)43(35)15-9-10-16-44-28-14-12-24(34(50)52-6)20-26(28)38-36(44)40-32(48)30-18-22(4)42-46(30)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,37,39,47)(H,38,40,48)
AuxInfo	1/1/N:27,28,25,26,29,30,33,34,31,32,1,2,3,4,35,36,7,8,5,6,17,18,9,10,11,12,13,14,15,16,23,24,21,22,19,20,37,38,45,46,39,40,41,42,43,44,49,50,47,48,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/gE:(1,2)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;s3d11;s4d12;d7;d8;s7;s8;;;s9;s10;s15;s16;s17;s18;;;;;;s31;s27;s28;s31;s32;s11d19;s12d20;d17;d18;s13s19s35;s14s20s36;s15s33s39;s16s34s40;s19s23;s20s24;d21;d22;d23;d24;s21s29;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;s46;/rC:;6.9329,5.3772,0;.868,.5079,0;6.0649,4.8693,0;.868,-1.5037,0;6.0649,6.8809,0;6.3736,-2.1804,0;4.018,8.3659,0;0,-1.0058,0;6.9329,6.383,0;1.736,-1.0071,0;5.1969,6.3843,0;1.736,0,0;5.1969,5.3772,0;5.7859,-1.3695,0;3.0219,8.2624,0;7.3241,-1.87,0;4.2245,9.3443,0;3.2858,-.5036,0;3.6471,5.8808,0;-.8653,-1.507,0;7.7982,6.8842,0;4.7859,-1.3695,0;2.147,6.7468,0;8.1322,-2.459,0;5.1387,9.7496,0;5.755,1.3435,0;.657,9.5922,0;-2.5974,-1.5094,0;8.6621,8.3855,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;1.6352,9.3845,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;4.2391,6.6956,0;7.3287,-.8696,0;3.3604,9.8485,0;2.6938,.311,0;4.2391,5.0662,0;6.3735,-.5584,0;2.6134,9.1768,0;4.2858,-.5035,0;2.6471,5.8808,0;-.8639,-2.507,0;8.6649,6.3855,0;4.2859,-2.2356,0;1.147,6.7467,0;-1.732,-1.0082,0;7.7968,7.8842,0;-.4337,.2487,0;7.3666,5.1285,0;.868,1.0079,0;6.0649,4.3693,0;.8677,-2.0037,0;6.0651,7.3809,0;6.2192,-2.6559,0;4.3527,7.9944,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;5.3413,9.2925,0;4.936,10.2067,0;5.5958,9.9523,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;.7608,10.0813,0;.5531,9.1031,0;.1679,9.696,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;8.4115,8.8181,0;8.9127,7.9528,0;9.0948,8.6361,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;5.5888,.2379,0;6.5398,.5472,0;1.5313,8.8954,0;1.739,9.8736,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;4.5358,-.0705,0;2.3971,5.4477,0;
Duplicates	CHEMBL5193954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193954.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193954.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193954.sdf