CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187053_p0_t0 (2528933)

Formula C₄₂H₅₂N₁₂O₇

MW 836.95

InChIKey QUOUZMINIBQVEY-FQPTVAEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 19

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP 2.64

logP 4.5748

PSA 223.8

MR 231.326

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.34774

PM7_Total_Energy_ev -10158.81135

PM7_Electronic_Energy_ev -133837.88323

PM7_Dipole_Debye 9.72627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 725.79

PM7_COSMO_Volue_cubic_ang 1007.01

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.256838584779706

OPENEYE_Name 2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[4-[(2~{E})-2-(2-ethyl-5-methyl-pyrazole-3-carbonyl)imino-5-formyl-7-(3-morpholinopropoxy)-3~{H}-benzimidazol-1-yl]butyl]-7-methoxy-benzimidazole-5-carboxamide

SMILES c1c(cc(c2c1nc(n2CCCCn3c4c(cc(cc4OCCCN5CCOCC5)C=O)[nH]c3=NC(=O)c6cc(nn6CC)C)NC(=O)c7cc(nn7CC)C)OC)C(=O)N

Canonical_SMILES O=Cc1cc(OCCCN2CCOCC2)c2c(c1)[nH]/c(=NC(=O)c1cc(nn1CC)C)/n2CCCCn1c(NC(=O)c2cc(nn2CC)C)nc2c1c(OC)cc(c2)C(=O)N

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)/f/h44,47H,43H2

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)

AuxInfo 1/1/N:31,32,29,30,33,37,38,34,35,36,41,39,40,25,26,42,27,28,5,6,2,4,1,3,21,17,18,8,7,11,9,15,16,13,14,10,12,22,23,24,20,19,53,50,43,46,54,44,45,52,47,51,48,49,55,56,57,58,60,59,61/E:(14,15)(17,18)/F:m/E:m/rA:113nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1;d9;s2;d11;d3s10;d4s12;d5;d6;s5;s6;;;s8;s7;s15;s16;;;s25;s26;s17;s18;;;;;s34;;s31;s32;s34;s35;s36;s36;s9d19;d17;d18;w20s23;s10s19s39;s15s37s44;s16s38s45;s11s20;s12s20s40;s25s26s41;s22;s19s24;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;s50;s53;s53;s54;/rC:.868,-1.5037,0;3.8288,7.6076,0;;2.2426,6.9013,0;7.727,3.6066,0;6.3735,-.5585,0;0,-1.0058,0;2.8339,7.715,0;1.736,-1.0071,0;1.736,0,0;4.239,6.6956,0;3.647,5.8809,0;.868,.5079,0;2.6463,5.9802,0;7.7283,4.6081,0;5.7859,-1.3695,0;8.6784,3.2988,0;7.3241,-.8688,0;3.2858,-.5036,0;5.1968,5.3772,0;2.4285,8.6292,0;-.8653,-1.507,0;6.9194,5.196,0;4.7859,-1.3695,0;-2.3237,6.5044,0;-2.5051,4.7789,0;-3.3233,6.6096,0;-3.5048,4.8841,0;8.9857,2.3472,0;8.1321,-.2797,0;9.2984,6.8207,0;5.7553,-4.0825,0;.002,2.0079,0;3.3119,2.2131,0;3.621,3.1641,0;.0694,5.3804,0;8.9895,5.8697,0;6.0645,-3.1315,0;3.0029,1.262,0;3.93,4.1152,0;-.9251,5.485,0;1.0639,5.2758,0;2.6938,-1.3184,0;9.2702,4.1053,0;7.3288,-1.8692,0;6.0058,4.7893,0;2.6938,.311,0;8.6805,4.9186,0;6.3736,-2.1804,0;5.1969,6.3844,0;4.2391,5.0662,0;-1.9196,5.5896,0;-1.732,-1.0082,0;4.2858,-.5035,0;1.4341,8.7351,0;-.8639,-2.507,0;7.024,6.1905,0;4.2859,-2.2356,0;-3.919,5.7999,0;.868,1.5079,0;2.0584,5.1712,0;.8677,-2.0037,0;4.1225,8.0122,0;-.4337,.2487,0;1.7455,6.9551,0;7.3225,3.3127,0;6.219,-.083,0;2.723,9.0332,0;-1.8383,6.6244,0;-2.358,7.0032,0;-2.6425,4.2982,0;-2.0553,4.5606,0;-3.1845,7.0899,0;-3.7719,6.8305,0;-3.9895,4.7612,0;-3.469,4.3854,0;8.5099,2.1935,0;9.4615,2.5009,0;9.1394,1.8714,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;9.774,6.6663,0;8.8229,6.9752,0;9.4529,7.2963,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;-.248,1.5749,0;-.431,2.2579,0;.252,2.4409,0;2.8364,2.3676,0;3.7874,2.0586,0;4.0965,3.0096,0;3.1454,3.3187,0;.0171,4.8832,0;.1217,5.8777,0;8.5139,6.0241,0;9.465,5.7152,0;5.589,-2.9769,0;6.54,-3.286,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4055,3.9607,0;3.4545,4.2697,0;-.8728,5.9823,0;-.9774,4.9878,0;1.0116,4.7786,0;1.1162,5.7731,0;5.6014,6.6783,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;4.5358,-.0705,0;

Duplicates CHEMBL5187053_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t0.sdf

Formula	C₄₂H₅₂N₁₂O₇
MW	836.95
InChIKey	QUOUZMINIBQVEY-FQPTVAEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	19
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	2.64
logP	4.5748
PSA	223.8
MR	231.326
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.34774
PM7_Total_Energy_ev	-10158.81135
PM7_Electronic_Energy_ev	-133837.88323
PM7_Dipole_Debye	9.72627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	725.79
PM7_COSMO_Volue_cubic_ang	1007.01
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.256838584779706
OPENEYE_Name	2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[4-[(2~{E})-2-(2-ethyl-5-methyl-pyrazole-3-carbonyl)imino-5-formyl-7-(3-morpholinopropoxy)-3~{H}-benzimidazol-1-yl]butyl]-7-methoxy-benzimidazole-5-carboxamide
SMILES	c1c(cc(c2c1nc(n2CCCCn3c4c(cc(cc4OCCCN5CCOCC5)C=O)[nH]c3=NC(=O)c6cc(nn6CC)C)NC(=O)c7cc(nn7CC)C)OC)C(=O)N
Canonical_SMILES	O=Cc1cc(OCCCN2CCOCC2)c2c(c1)[nH]/c(=NC(=O)c1cc(nn1CC)C)/n2CCCCn1c(NC(=O)c2cc(nn2CC)C)nc2c1c(OC)cc(c2)C(=O)N
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)/f/h44,47H,43H2
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)
AuxInfo	1/1/N:31,32,29,30,33,37,38,34,35,36,41,39,40,25,26,42,27,28,5,6,2,4,1,3,21,17,18,8,7,11,9,15,16,13,14,10,12,22,23,24,20,19,53,50,43,46,54,44,45,52,47,51,48,49,55,56,57,58,60,59,61/E:(14,15)(17,18)/F:m/E:m/rA:113nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1;d9;s2;d11;d3s10;d4s12;d5;d6;s5;s6;;;s8;s7;s15;s16;;;s25;s26;s17;s18;;;;;s34;;s31;s32;s34;s35;s36;s36;s9d19;d17;d18;w20s23;s10s19s39;s15s37s44;s16s38s45;s11s20;s12s20s40;s25s26s41;s22;s19s24;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;s50;s53;s53;s54;/rC:.868,-1.5037,0;3.8288,7.6076,0;;2.2426,6.9013,0;7.727,3.6066,0;6.3735,-.5585,0;0,-1.0058,0;2.8339,7.715,0;1.736,-1.0071,0;1.736,0,0;4.239,6.6956,0;3.647,5.8809,0;.868,.5079,0;2.6463,5.9802,0;7.7283,4.6081,0;5.7859,-1.3695,0;8.6784,3.2988,0;7.3241,-.8688,0;3.2858,-.5036,0;5.1968,5.3772,0;2.4285,8.6292,0;-.8653,-1.507,0;6.9194,5.196,0;4.7859,-1.3695,0;-2.3237,6.5044,0;-2.5051,4.7789,0;-3.3233,6.6096,0;-3.5048,4.8841,0;8.9857,2.3472,0;8.1321,-.2797,0;9.2984,6.8207,0;5.7553,-4.0825,0;.002,2.0079,0;3.3119,2.2131,0;3.621,3.1641,0;.0694,5.3804,0;8.9895,5.8697,0;6.0645,-3.1315,0;3.0029,1.262,0;3.93,4.1152,0;-.9251,5.485,0;1.0639,5.2758,0;2.6938,-1.3184,0;9.2702,4.1053,0;7.3288,-1.8692,0;6.0058,4.7893,0;2.6938,.311,0;8.6805,4.9186,0;6.3736,-2.1804,0;5.1969,6.3844,0;4.2391,5.0662,0;-1.9196,5.5896,0;-1.732,-1.0082,0;4.2858,-.5035,0;1.4341,8.7351,0;-.8639,-2.507,0;7.024,6.1905,0;4.2859,-2.2356,0;-3.919,5.7999,0;.868,1.5079,0;2.0584,5.1712,0;.8677,-2.0037,0;4.1225,8.0122,0;-.4337,.2487,0;1.7455,6.9551,0;7.3225,3.3127,0;6.219,-.083,0;2.723,9.0332,0;-1.8383,6.6244,0;-2.358,7.0032,0;-2.6425,4.2982,0;-2.0553,4.5606,0;-3.1845,7.0899,0;-3.7719,6.8305,0;-3.9895,4.7612,0;-3.469,4.3854,0;8.5099,2.1935,0;9.4615,2.5009,0;9.1394,1.8714,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;9.774,6.6663,0;8.8229,6.9752,0;9.4529,7.2963,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;-.248,1.5749,0;-.431,2.2579,0;.252,2.4409,0;2.8364,2.3676,0;3.7874,2.0586,0;4.0965,3.0096,0;3.1454,3.3187,0;.0171,4.8832,0;.1217,5.8777,0;8.5139,6.0241,0;9.465,5.7152,0;5.589,-2.9769,0;6.54,-3.286,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4055,3.9607,0;3.4545,4.2697,0;-.8728,5.9823,0;-.9774,4.9878,0;1.0116,4.7786,0;1.1162,5.7731,0;5.6014,6.6783,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;4.5358,-.0705,0;
Duplicates	CHEMBL5187053_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187053_p0_t0.sdf