CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187131 (2529021)

Formula C₄₅H₅₃N₁₅O₇

MW 916.01

InChIKey SPGORUIXYNTYKM-QYAAXDTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 22

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 22

Lipinski_Violations 2

XLogP3 0

XLogP 2.32

logP 6.0642

PSA 281.04

MR 249.209

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.33554

PM7_Total_Energy_ev -11099.16984

PM7_Electronic_Energy_ev -164624.32927

PM7_Dipole_Debye 9.42286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 687.89

PM7_COSMO_Volue_cubic_ang 1092.28

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.687535652762397

OPENEYE_Name 1-[(~{E})-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-methoxy-benzimidazole-5-carboxamide

SMILES c1c(cc(c2c1nc(n2CC=CCn3c4c(cc(cc4OCCCNC(=O)c5cc(nn5CC)C)C(=O)N)nc3NC(=O)c6cc(nn6CC)C)NC(=O)c7cc(nn7CC)C)OC)C(=O)N

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1C/C=C/Cn1c(nc3c1c(OC)cc(c3)C(=O)N)NC(=O)c1cc(nn1CC)C)c(OCCCNC(=O)c1cc(nn1CC)C)cc(c2)C(=O)N)C

InChI 1/C45H53N15O7/c1-8-58-32(18-25(4)53-58)41(63)48-14-13-17-67-36-24-29(40(47)62)22-31-38(36)57(45(50-31)52-43(65)34-20-27(6)55-60(34)10-3)16-12-11-15-56-37-30(21-28(39(46)61)23-35(37)66-7)49-44(56)51-42(64)33-19-26(5)54-59(33)9-2/h11-12,18-24H,8-10,13-17H2,1-7H3,(H2,46,61)(H2,47,62)(H,48,63)(H,49,51,64)(H,50,52,65)/f/h48,51-52H,46-47H2

InChI_3D 1S/C45H53N15O7/c1-8-58-32(18-25(4)53-58)41(63)48-14-13-17-67-36-24-29(40(47)62)22-31-38(36)57(45(50-31)52-43(65)34-20-27(6)55-60(34)10-3)16-12-11-15-56-37-30(21-28(39(46)61)23-35(37)66-7)49-44(56)51-42(64)33-19-26(5)54-59(33)9-2/h11-12,18-24H,8-10,13-17H2,1-7H3,(H2,46,61)(H2,47,62)(H,48,63)(H,49,51,64)(H,50,52,65)/b12-11+

AuxInfo 1/1/N:36,34,35,33,31,32,37,43,41,42,24,25,40,44,38,39,45,7,5,6,1,2,3,4,21,19,20,8,9,10,11,18,16,17,14,15,12,13,26,27,30,28,29,22,23,56,57,60,46,47,58,59,50,48,49,51,52,55,53,54,61,62,65,63,64,66,67/F:m/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s3;d2s4;s1;s2;d10;d11;d3s12;d4s13;d5;d6;d7;s5;s6;s7;;;;w24;s8;s9;s16;s17;s18;s19;s20;s21;;;;;s24;s25;;s34;s35;s36;s40;s40;s10d22;s11d23;d19;d20;d21;s12s22s38;s13s23s39;s16s41s48;s17s42s49;s18s43s50;s26;s27;s22s28;s23s29;s30s44;d26;d27;d28;d29;d30;s14s37;s15s45;s1;s2;s3;s4;s5;s6;s7;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s56;s56;s57;s57;s58;s59;s60;/rC:.868,-1.5037,0;6.734,6.1378,0;;7.602,4.6341,0;6.3735,-.5585,0;.4786,3.4605,0;12.8445,1.5346,0;0,-1.0058,0;7.602,5.6399,0;1.736,-1.0071,0;5.866,5.6412,0;1.736,0,0;5.866,4.6341,0;.868,.5079,0;6.734,4.1262,0;5.7859,-1.3695,0;1.0662,4.2714,0;11.9301,1.1262,0;7.3241,-.8688,0;-.472,3.7708,0;13.5126,.7906,0;3.2858,-.5036,0;4.3162,5.1377,0;3.3119,2.2131,0;4.2901,2.421,0;-.8653,-1.507,0;8.4673,6.1411,0;4.7859,-1.3695,0;2.0662,4.2715,0;11.0641,1.6262,0;8.1321,-.2797,0;-1.28,3.1816,0;14.5069,.8967,0;5.7553,-4.0825,0;1.0967,6.9844,0;10.547,-1.208,0;1.734,2.0079,0;3.0029,1.262,0;4.5991,3.372,0;8.466,2.1262,0;6.0645,-3.1315,0;.7876,6.0334,0;11.2903,-.539,0;9.332,1.6262,0;7.6,2.6262,0;2.6938,-1.3184,0;4.9082,5.9525,0;7.3288,-1.8692,0;-.4767,4.7711,0;13.0164,-.0781,0;2.6938,.311,0;4.9082,4.3231,0;6.3736,-2.1804,0;.4784,5.0824,0;12.0336,.13,0;-1.732,-1.0082,0;8.4659,7.1411,0;4.2858,-.5035,0;2.5662,5.1376,0;10.1981,1.1262,0;-.8639,-2.507,0;9.334,5.6423,0;4.2859,-2.2356,0;2.5663,3.4055,0;11.0641,2.6262,0;.868,1.5079,0;6.734,3.1262,0;.8677,-2.0037,0;6.7342,6.6378,0;-.4337,.2487,0;8.0357,4.3853,0;6.219,-.083,0;.6331,2.9849,0;12.9485,2.0237,0;2.9773,2.5847,0;4.6246,2.0494,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;-1.5746,3.5856,0;-1.6841,2.887,0;-.9855,2.7776,0;14.4538,1.3939,0;14.56,.3995,0;15.0041,.9498,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;1.5722,6.8299,0;.6212,7.139,0;1.2513,7.4599,0;10.8815,-1.5797,0;10.2126,-.8364,0;10.1754,-1.5425,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;3.4784,1.1075,0;2.5273,1.4166,0;4.1236,3.5265,0;5.0746,3.2175,0;8.216,1.6931,0;8.716,2.5592,0;5.589,-2.9769,0;6.54,-3.286,0;1.2631,5.8788,0;.3121,6.188,0;10.9558,-.1674,0;11.6248,-.9107,0;9.582,2.0592,0;9.082,1.1931,0;7.35,2.1931,0;7.85,3.0592,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;8.0325,7.3905,0;8.8985,7.3917,0;4.5358,-.0705,0;2.3161,5.5706,0;10.1981,.6262,0;

Duplicates CHEMBL5187131

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187131.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187131.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187131.sdf

Formula	C₄₅H₅₃N₁₅O₇
MW	916.01
InChIKey	SPGORUIXYNTYKM-QYAAXDTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	22
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	22
Lipinski_Violations	2
XLogP3	0
XLogP	2.32
logP	6.0642
PSA	281.04
MR	249.209
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.33554
PM7_Total_Energy_ev	-11099.16984
PM7_Electronic_Energy_ev	-164624.32927
PM7_Dipole_Debye	9.42286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	687.89
PM7_COSMO_Volue_cubic_ang	1092.28
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.687535652762397
OPENEYE_Name	1-[(~{E})-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-methoxy-benzimidazole-5-carboxamide
SMILES	c1c(cc(c2c1nc(n2CC=CCn3c4c(cc(cc4OCCCNC(=O)c5cc(nn5CC)C)C(=O)N)nc3NC(=O)c6cc(nn6CC)C)NC(=O)c7cc(nn7CC)C)OC)C(=O)N
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1C/C=C/Cn1c(nc3c1c(OC)cc(c3)C(=O)N)NC(=O)c1cc(nn1CC)C)c(OCCCNC(=O)c1cc(nn1CC)C)cc(c2)C(=O)N)C
InChI	1/C45H53N15O7/c1-8-58-32(18-25(4)53-58)41(63)48-14-13-17-67-36-24-29(40(47)62)22-31-38(36)57(45(50-31)52-43(65)34-20-27(6)55-60(34)10-3)16-12-11-15-56-37-30(21-28(39(46)61)23-35(37)66-7)49-44(56)51-42(64)33-19-26(5)54-59(33)9-2/h11-12,18-24H,8-10,13-17H2,1-7H3,(H2,46,61)(H2,47,62)(H,48,63)(H,49,51,64)(H,50,52,65)/f/h48,51-52H,46-47H2
InChI_3D	1S/C45H53N15O7/c1-8-58-32(18-25(4)53-58)41(63)48-14-13-17-67-36-24-29(40(47)62)22-31-38(36)57(45(50-31)52-43(65)34-20-27(6)55-60(34)10-3)16-12-11-15-56-37-30(21-28(39(46)61)23-35(37)66-7)49-44(56)51-42(64)33-19-26(5)54-59(33)9-2/h11-12,18-24H,8-10,13-17H2,1-7H3,(H2,46,61)(H2,47,62)(H,48,63)(H,49,51,64)(H,50,52,65)/b12-11+
AuxInfo	1/1/N:36,34,35,33,31,32,37,43,41,42,24,25,40,44,38,39,45,7,5,6,1,2,3,4,21,19,20,8,9,10,11,18,16,17,14,15,12,13,26,27,30,28,29,22,23,56,57,60,46,47,58,59,50,48,49,51,52,55,53,54,61,62,65,63,64,66,67/F:m/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s3;d2s4;s1;s2;d10;d11;d3s12;d4s13;d5;d6;d7;s5;s6;s7;;;;w24;s8;s9;s16;s17;s18;s19;s20;s21;;;;;s24;s25;;s34;s35;s36;s40;s40;s10d22;s11d23;d19;d20;d21;s12s22s38;s13s23s39;s16s41s48;s17s42s49;s18s43s50;s26;s27;s22s28;s23s29;s30s44;d26;d27;d28;d29;d30;s14s37;s15s45;s1;s2;s3;s4;s5;s6;s7;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s56;s56;s57;s57;s58;s59;s60;/rC:.868,-1.5037,0;6.734,6.1378,0;;7.602,4.6341,0;6.3735,-.5585,0;.4786,3.4605,0;12.8445,1.5346,0;0,-1.0058,0;7.602,5.6399,0;1.736,-1.0071,0;5.866,5.6412,0;1.736,0,0;5.866,4.6341,0;.868,.5079,0;6.734,4.1262,0;5.7859,-1.3695,0;1.0662,4.2714,0;11.9301,1.1262,0;7.3241,-.8688,0;-.472,3.7708,0;13.5126,.7906,0;3.2858,-.5036,0;4.3162,5.1377,0;3.3119,2.2131,0;4.2901,2.421,0;-.8653,-1.507,0;8.4673,6.1411,0;4.7859,-1.3695,0;2.0662,4.2715,0;11.0641,1.6262,0;8.1321,-.2797,0;-1.28,3.1816,0;14.5069,.8967,0;5.7553,-4.0825,0;1.0967,6.9844,0;10.547,-1.208,0;1.734,2.0079,0;3.0029,1.262,0;4.5991,3.372,0;8.466,2.1262,0;6.0645,-3.1315,0;.7876,6.0334,0;11.2903,-.539,0;9.332,1.6262,0;7.6,2.6262,0;2.6938,-1.3184,0;4.9082,5.9525,0;7.3288,-1.8692,0;-.4767,4.7711,0;13.0164,-.0781,0;2.6938,.311,0;4.9082,4.3231,0;6.3736,-2.1804,0;.4784,5.0824,0;12.0336,.13,0;-1.732,-1.0082,0;8.4659,7.1411,0;4.2858,-.5035,0;2.5662,5.1376,0;10.1981,1.1262,0;-.8639,-2.507,0;9.334,5.6423,0;4.2859,-2.2356,0;2.5663,3.4055,0;11.0641,2.6262,0;.868,1.5079,0;6.734,3.1262,0;.8677,-2.0037,0;6.7342,6.6378,0;-.4337,.2487,0;8.0357,4.3853,0;6.219,-.083,0;.6331,2.9849,0;12.9485,2.0237,0;2.9773,2.5847,0;4.6246,2.0494,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;-1.5746,3.5856,0;-1.6841,2.887,0;-.9855,2.7776,0;14.4538,1.3939,0;14.56,.3995,0;15.0041,.9498,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;1.5722,6.8299,0;.6212,7.139,0;1.2513,7.4599,0;10.8815,-1.5797,0;10.2126,-.8364,0;10.1754,-1.5425,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;3.4784,1.1075,0;2.5273,1.4166,0;4.1236,3.5265,0;5.0746,3.2175,0;8.216,1.6931,0;8.716,2.5592,0;5.589,-2.9769,0;6.54,-3.286,0;1.2631,5.8788,0;.3121,6.188,0;10.9558,-.1674,0;11.6248,-.9107,0;9.582,2.0592,0;9.082,1.1931,0;7.35,2.1931,0;7.85,3.0592,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;8.0325,7.3905,0;8.8985,7.3917,0;4.5358,-.0705,0;2.3161,5.5706,0;10.1981,.6262,0;
Duplicates	CHEMBL5187131
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187131.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187131.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187131.sdf