CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187053_p0_t1 (2528934)

Formula C₄₂H₅₃N₁₂O₇

MW 837.96

InChIKey QUOUZMINIBQVEY-PGNLKNDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 114

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 120

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 19

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP 2.57

logP 5.4401

PSA 221.77

MR 233.612

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.30345

PM7_Total_Energy_ev -10166.16591

PM7_Electronic_Energy_ev -134274.37529

PM7_Dipole_Debye 24.25987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.695

PM7_LUMO_Energy_ev -3.253

PM7_COSMO_Area_square_ang 770.93

PM7_COSMO_Volue_cubic_ang 1000.11

PM7_Electron_Affinity_ev 3.253

PM7_Ionization_Energy_ev 10.695

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -6.974

PM7_Electronigativity_ev 6.974

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 6.535430798172534

OPENEYE_Name 2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-5-formyl-7-(3-morpholin-4-ium-4-ylpropoxy)benzimidazol-1-yl]butyl]-7-methoxy-benzimidazole-5-carboxamide

SMILES c1c(cc(c2c1nc(n2CCCCn3c4c(cc(cc4OC)C(=O)N)nc3NC(=O)c5cc(nn5CC)C)NC(=O)c6cc(nn6CC)C)OCCC[NH+]7CCOCC7)C=O

Canonical_SMILES O=Cc1cc(OCCC[NH+]2CCOCC2)c2c(c1)nc(n2CCCCn1c(NC(=O)c2cc(nn2CC)C)nc2c1c(OC)cc(c2)C(=O)N)NC(=O)c1cc(nn1CC)C

InChI 1/C42H52N12O7/c1-6-53-32(19-26(3)48-53)39(57)46-41-44-30-21-28(25-55)22-35(61-16-10-11-50-14-17-60-18-15-50)37(30)52(41)13-9-8-12-51-36-31(23-29(38(43)56)24-34(36)59-5)45-42(51)47-40(58)33-20-27(4)49-54(33)7-2/h19-25H,6-18H2,1-5H3,(H2,43,56)(H,44,46,57)(H,45,47,58)/p+1/fC42H53N12O7/h46-47,50H,43H2/q+1

InChI_3D 1S/C42H52N12O7/c1-6-53-32(19-26(3)48-53)39(57)46-41-44-30-21-28(25-55)22-35(61-16-10-11-50-14-17-60-18-15-50)37(30)52(41)13-9-8-12-51-36-31(23-29(38(43)56)24-34(36)59-5)45-42(51)47-40(58)33-20-27(4)49-54(33)7-2/h19-25H,6-18H2,1-5H3,(H2,43,56)(H,44,46,57)(H,45,47,58)/p+1

AuxInfo 1/1/N:31,32,29,30,33,37,38,35,34,36,41,40,39,25,26,42,27,28,5,6,1,3,2,4,21,17,18,7,8,9,10,15,16,13,14,12,11,22,23,24,19,20,51,43,44,52,53,45,46,54,48,47,49,50,55,56,57,58,60,59,61/E:(14,15)(17,18)/F:m/E:m/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1;s2;d9;d10;d4s12;d3s11;d5;d6;s5;s6;;;s7;s8;s15;s16;;;s25;s26;s17;s18;;;;;s34;;s31;s32;s34;s35;s36;s36;s9d19;s10d20;d17;d18;s11s19s39;s12s20s40;s15s37s45;s16s38s46;s22;s19s23;s20s24;s25s26s41;d21;d22;d23;d24;s27s28;s13s33;s14s42;s1;s2;s3;s4;s5;s6;s21;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s51;s51;s52;s53;s54;/rC:.868,-1.5037,0;6.0648,6.8809,0;;6.9328,5.3772,0;6.3735,-.5585,0;4.018,8.3659,0;0,-1.0058,0;6.9328,6.383,0;1.736,-1.0071,0;5.1968,6.3843,0;1.736,0,0;5.1968,5.3772,0;6.0648,4.8693,0;.868,.5079,0;5.7859,-1.3695,0;3.0219,8.2624,0;7.3241,-.8688,0;4.2245,9.3443,0;3.2858,-.5036,0;3.647,5.8808,0;-.8653,-1.507,0;7.7982,6.8842,0;4.7859,-1.3695,0;2.147,6.7468,0;-4.2311,4.0527,0;-2.6013,4.6477,0;-4.5758,4.997,0;-2.946,5.592,0;8.1321,-.2797,0;5.1387,9.7496,0;5.7553,-4.0825,0;.657,9.5922,0;6.9309,3.3693,0;3.3119,2.2131,0;3.6209,3.1641,0;-.8641,2.5079,0;6.0645,-3.1315,0;1.6352,9.3845,0;3.0029,1.262,0;3.93,4.1152,0;-1.7301,3.0079,0;.002,2.0079,0;2.6938,-1.3184,0;4.239,6.6956,0;7.3288,-1.8692,0;3.3604,9.8485,0;2.6938,.311,0;4.239,5.0662,0;6.3736,-2.1804,0;2.6134,9.1768,0;8.6649,6.3855,0;4.2858,-.5035,0;2.647,5.8808,0;-3.2456,3.8829,0;-1.732,-1.0082,0;7.7968,7.8842,0;4.2859,-2.2356,0;1.147,6.7467,0;-3.935,5.7714,0;6.0648,3.8693,0;.868,1.5079,0;.8677,-2.0037,0;6.0651,7.3809,0;-.4337,.2487,0;7.3666,5.1285,0;6.219,-.083,0;4.3527,7.9944,0;-.8646,-2.007,0;-4.2297,3.5527,0;-4.7234,3.965,0;-2.1683,4.8977,0;-2.2803,4.2644,0;-5.0081,4.7457,0;-4.8991,5.3784,0;-2.9446,6.092,0;-2.4536,5.6783,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;5.3413,9.2925,0;4.936,10.2067,0;5.5958,9.9523,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;.7608,10.0813,0;.5531,9.1031,0;.1679,9.696,0;7.1809,3.8023,0;6.6809,2.9363,0;7.3639,3.1193,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;-.6141,2.9409,0;-1.1141,2.0749,0;5.589,-2.9769,0;6.54,-3.286,0;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;-1.9801,2.5749,0;-1.4801,3.4409,0;.252,2.4409,0;-.248,1.5749,0;8.6656,5.8855,0;9.0976,6.6361,0;4.5358,-.0705,0;2.3971,5.4477,0;-3.4157,3.4127,0;

Duplicates CHEMBL5187053_p0_t1;CHEMBL5187053_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t1.sdf

Formula	C₄₂H₅₃N₁₂O₇
MW	837.96
InChIKey	QUOUZMINIBQVEY-PGNLKNDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	114
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	120
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	19
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	2.57
logP	5.4401
PSA	221.77
MR	233.612
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.30345
PM7_Total_Energy_ev	-10166.16591
PM7_Electronic_Energy_ev	-134274.37529
PM7_Dipole_Debye	24.25987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.695
PM7_LUMO_Energy_ev	-3.253
PM7_COSMO_Area_square_ang	770.93
PM7_COSMO_Volue_cubic_ang	1000.11
PM7_Electron_Affinity_ev	3.253
PM7_Ionization_Energy_ev	10.695
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-6.974
PM7_Electronigativity_ev	6.974
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	6.535430798172534
OPENEYE_Name	2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-5-formyl-7-(3-morpholin-4-ium-4-ylpropoxy)benzimidazol-1-yl]butyl]-7-methoxy-benzimidazole-5-carboxamide
SMILES	c1c(cc(c2c1nc(n2CCCCn3c4c(cc(cc4OC)C(=O)N)nc3NC(=O)c5cc(nn5CC)C)NC(=O)c6cc(nn6CC)C)OCCC[NH+]7CCOCC7)C=O
Canonical_SMILES	O=Cc1cc(OCCC[NH+]2CCOCC2)c2c(c1)nc(n2CCCCn1c(NC(=O)c2cc(nn2CC)C)nc2c1c(OC)cc(c2)C(=O)N)NC(=O)c1cc(nn1CC)C
InChI	1/C42H52N12O7/c1-6-53-32(19-26(3)48-53)39(57)46-41-44-30-21-28(25-55)22-35(61-16-10-11-50-14-17-60-18-15-50)37(30)52(41)13-9-8-12-51-36-31(23-29(38(43)56)24-34(36)59-5)45-42(51)47-40(58)33-20-27(4)49-54(33)7-2/h19-25H,6-18H2,1-5H3,(H2,43,56)(H,44,46,57)(H,45,47,58)/p+1/fC42H53N12O7/h46-47,50H,43H2/q+1
InChI_3D	1S/C42H52N12O7/c1-6-53-32(19-26(3)48-53)39(57)46-41-44-30-21-28(25-55)22-35(61-16-10-11-50-14-17-60-18-15-50)37(30)52(41)13-9-8-12-51-36-31(23-29(38(43)56)24-34(36)59-5)45-42(51)47-40(58)33-20-27(4)49-54(33)7-2/h19-25H,6-18H2,1-5H3,(H2,43,56)(H,44,46,57)(H,45,47,58)/p+1
AuxInfo	1/1/N:31,32,29,30,33,37,38,35,34,36,41,40,39,25,26,42,27,28,5,6,1,3,2,4,21,17,18,7,8,9,10,15,16,13,14,12,11,22,23,24,19,20,51,43,44,52,53,45,46,54,48,47,49,50,55,56,57,58,60,59,61/E:(14,15)(17,18)/F:m/E:m/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1;s2;d9;d10;d4s12;d3s11;d5;d6;s5;s6;;;s7;s8;s15;s16;;;s25;s26;s17;s18;;;;;s34;;s31;s32;s34;s35;s36;s36;s9d19;s10d20;d17;d18;s11s19s39;s12s20s40;s15s37s45;s16s38s46;s22;s19s23;s20s24;s25s26s41;d21;d22;d23;d24;s27s28;s13s33;s14s42;s1;s2;s3;s4;s5;s6;s21;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s51;s51;s52;s53;s54;/rC:.868,-1.5037,0;6.0648,6.8809,0;;6.9328,5.3772,0;6.3735,-.5585,0;4.018,8.3659,0;0,-1.0058,0;6.9328,6.383,0;1.736,-1.0071,0;5.1968,6.3843,0;1.736,0,0;5.1968,5.3772,0;6.0648,4.8693,0;.868,.5079,0;5.7859,-1.3695,0;3.0219,8.2624,0;7.3241,-.8688,0;4.2245,9.3443,0;3.2858,-.5036,0;3.647,5.8808,0;-.8653,-1.507,0;7.7982,6.8842,0;4.7859,-1.3695,0;2.147,6.7468,0;-4.2311,4.0527,0;-2.6013,4.6477,0;-4.5758,4.997,0;-2.946,5.592,0;8.1321,-.2797,0;5.1387,9.7496,0;5.7553,-4.0825,0;.657,9.5922,0;6.9309,3.3693,0;3.3119,2.2131,0;3.6209,3.1641,0;-.8641,2.5079,0;6.0645,-3.1315,0;1.6352,9.3845,0;3.0029,1.262,0;3.93,4.1152,0;-1.7301,3.0079,0;.002,2.0079,0;2.6938,-1.3184,0;4.239,6.6956,0;7.3288,-1.8692,0;3.3604,9.8485,0;2.6938,.311,0;4.239,5.0662,0;6.3736,-2.1804,0;2.6134,9.1768,0;8.6649,6.3855,0;4.2858,-.5035,0;2.647,5.8808,0;-3.2456,3.8829,0;-1.732,-1.0082,0;7.7968,7.8842,0;4.2859,-2.2356,0;1.147,6.7467,0;-3.935,5.7714,0;6.0648,3.8693,0;.868,1.5079,0;.8677,-2.0037,0;6.0651,7.3809,0;-.4337,.2487,0;7.3666,5.1285,0;6.219,-.083,0;4.3527,7.9944,0;-.8646,-2.007,0;-4.2297,3.5527,0;-4.7234,3.965,0;-2.1683,4.8977,0;-2.2803,4.2644,0;-5.0081,4.7457,0;-4.8991,5.3784,0;-2.9446,6.092,0;-2.4536,5.6783,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;5.3413,9.2925,0;4.936,10.2067,0;5.5958,9.9523,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;.7608,10.0813,0;.5531,9.1031,0;.1679,9.696,0;7.1809,3.8023,0;6.6809,2.9363,0;7.3639,3.1193,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;-.6141,2.9409,0;-1.1141,2.0749,0;5.589,-2.9769,0;6.54,-3.286,0;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;-1.9801,2.5749,0;-1.4801,3.4409,0;.252,2.4409,0;-.248,1.5749,0;8.6656,5.8855,0;9.0976,6.6361,0;4.5358,-.0705,0;2.3971,5.4477,0;-3.4157,3.4127,0;
Duplicates	CHEMBL5187053_p0_t1;CHEMBL5187053_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t1.sdf