CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198874 (2541823)

Formula C₃₆H₃₈N₁₂O₄

MW 702.77

InChIKey OKANYVUYXMYGQE-ODHFWFFENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.24

logP 5.4972

PSA 215.66

MR 196.414

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.09919

PM7_Total_Energy_ev -8346.48171

PM7_Electronic_Energy_ev -102583.66786

PM7_Dipole_Debye 6.89033

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 581.41

PM7_COSMO_Volue_cubic_ang 869.14

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.485038421694089

OPENEYE_Name 2-[(1-allyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[4-[2-[(1-allyl-5-methyl-pyrazole-3-carbonyl)amino]-5-carbamoyl-benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCn3c4ccc(cc4nc3NC(=O)c5cc(n(n5)CC=C)C)C(=O)N)NC(=O)c6cc(n(n6)CC=C)C

Canonical_SMILES C=CCn1nc(cc1C)C(=O)Nc1nc2c(n1CCCCn1c(NC(=O)c3nn(c(c3)C)CC=C)nc3c1ccc(c3)C(=O)N)ccc(c2)C(=O)N

InChI 1/C36H38N12O4/c1-5-13-47-21(3)17-27(43-47)33(51)41-35-39-25-19-23(31(37)49)9-11-29(25)45(35)15-7-8-16-46-30-12-10-24(32(38)50)20-26(30)40-36(46)42-34(52)28-18-22(4)48(44-28)14-6-2/h5-6,9-12,17-20H,1-2,7-8,13-16H2,3-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/f/h41-42H,37-38H2

InChI_3D 1S/C36H38N12O4/c1-5-13-47-21(3)17-27(43-47)33(51)41-35-39-25-19-23(31(37)49)9-11-29(25)45(35)15-7-8-16-46-30-12-10-24(32(38)50)20-26(30)40-36(46)42-34(52)28-18-22(4)48(44-28)14-6-2/h5-6,9-12,17-20H,1-2,7-8,13-16H2,3-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)

AuxInfo 1/1/N:21,22,29,30,23,24,33,34,1,2,3,4,31,32,35,36,7,8,5,6,17,18,9,10,11,12,15,16,13,14,25,26,27,28,19,20,45,46,37,38,47,48,39,40,41,42,43,44,49,50,51,52/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)(3,4)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;s3d11;s4d12;s7;s8;d7;d8;;;;;d21;d22;s9;s10;s15;s16;s17;s18;s23;s24;;s33;s33;s34;s11d19;s12d20;d15;d16;s13s19s35;s14s20s36;s17s31s39;s18s32s40;s25;s26;s19s27;s20s28;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;s45;s46;s46;s47;s48;/rC:;6.9329,5.3772,0;.868,.5079,0;6.0649,4.8693,0;.868,-1.5037,0;6.0649,6.8809,0;6.371,1.1733,0;.5618,5.9359,0;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;5.7857,.3626,0;1.147,6.7467,0;7.3236,.8643,0;-.3909,6.245,0;3.2858,-.5036,0;3.6471,5.8808,0;9.8595,-.9013,0;-2.9268,8.0106,0;8.9467,-1.3098,0;-2.014,8.4191,0;-.8653,-1.507,0;8.4472,7.2602,0;4.7857,.3625,0;2.147,6.7468,0;8.1316,1.4535,0;-1.1989,5.6558,0;8.1366,-.7235,0;-1.2039,7.8328,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;4.2391,6.6956,0;6.3714,-.4485,0;.5614,7.5578,0;2.6938,.311,0;4.2391,5.0662,0;7.3265,-.1373,0;-.3938,7.2465,0;-.8639,-2.507,0;8.4458,8.2601,0;4.2858,-.5035,0;2.6471,5.8808,0;-1.732,-1.0082,0;9.3139,6.7614,0;4.2857,1.2285,0;2.647,7.6128,0;-.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;6.2156,1.6486,0;.7171,5.4607,0;10.2646,-1.1945,0;9.9109,-.404,0;-3.3318,8.3038,0;-2.9781,7.5133,0;8.8954,-1.8071,0;-1.9627,8.9164,0;8.4262,1.0494,0;7.8371,1.8575,0;8.5357,1.748,0;-.9043,5.2518,0;-1.4935,6.0598,0;-1.6029,5.3613,0;8.4298,-.3185,0;7.8435,-1.1286,0;-1.497,7.4277,0;-.9107,8.2379,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;8.0124,8.5095,0;8.8784,8.5108,0;4.5358,-.9365,0;2.3971,5.4477,0;

Duplicates CHEMBL5198874

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198874.sdf

Formula	C₃₆H₃₈N₁₂O₄
MW	702.77
InChIKey	OKANYVUYXMYGQE-ODHFWFFENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.24
logP	5.4972
PSA	215.66
MR	196.414
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.09919
PM7_Total_Energy_ev	-8346.48171
PM7_Electronic_Energy_ev	-102583.66786
PM7_Dipole_Debye	6.89033
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	581.41
PM7_COSMO_Volue_cubic_ang	869.14
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.485038421694089
OPENEYE_Name	2-[(1-allyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[4-[2-[(1-allyl-5-methyl-pyrazole-3-carbonyl)amino]-5-carbamoyl-benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCn3c4ccc(cc4nc3NC(=O)c5cc(n(n5)CC=C)C)C(=O)N)NC(=O)c6cc(n(n6)CC=C)C
Canonical_SMILES	C=CCn1nc(cc1C)C(=O)Nc1nc2c(n1CCCCn1c(NC(=O)c3nn(c(c3)C)CC=C)nc3c1ccc(c3)C(=O)N)ccc(c2)C(=O)N
InChI	1/C36H38N12O4/c1-5-13-47-21(3)17-27(43-47)33(51)41-35-39-25-19-23(31(37)49)9-11-29(25)45(35)15-7-8-16-46-30-12-10-24(32(38)50)20-26(30)40-36(46)42-34(52)28-18-22(4)48(44-28)14-6-2/h5-6,9-12,17-20H,1-2,7-8,13-16H2,3-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/f/h41-42H,37-38H2
InChI_3D	1S/C36H38N12O4/c1-5-13-47-21(3)17-27(43-47)33(51)41-35-39-25-19-23(31(37)49)9-11-29(25)45(35)15-7-8-16-46-30-12-10-24(32(38)50)20-26(30)40-36(46)42-34(52)28-18-22(4)48(44-28)14-6-2/h5-6,9-12,17-20H,1-2,7-8,13-16H2,3-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)
AuxInfo	1/1/N:21,22,29,30,23,24,33,34,1,2,3,4,31,32,35,36,7,8,5,6,17,18,9,10,11,12,15,16,13,14,25,26,27,28,19,20,45,46,37,38,47,48,39,40,41,42,43,44,49,50,51,52/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)(3,4)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;s3d11;s4d12;s7;s8;d7;d8;;;;;d21;d22;s9;s10;s15;s16;s17;s18;s23;s24;;s33;s33;s34;s11d19;s12d20;d15;d16;s13s19s35;s14s20s36;s17s31s39;s18s32s40;s25;s26;s19s27;s20s28;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;s45;s46;s46;s47;s48;/rC:;6.9329,5.3772,0;.868,.5079,0;6.0649,4.8693,0;.868,-1.5037,0;6.0649,6.8809,0;6.371,1.1733,0;.5618,5.9359,0;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;5.7857,.3626,0;1.147,6.7467,0;7.3236,.8643,0;-.3909,6.245,0;3.2858,-.5036,0;3.6471,5.8808,0;9.8595,-.9013,0;-2.9268,8.0106,0;8.9467,-1.3098,0;-2.014,8.4191,0;-.8653,-1.507,0;8.4472,7.2602,0;4.7857,.3625,0;2.147,6.7468,0;8.1316,1.4535,0;-1.1989,5.6558,0;8.1366,-.7235,0;-1.2039,7.8328,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;4.2391,6.6956,0;6.3714,-.4485,0;.5614,7.5578,0;2.6938,.311,0;4.2391,5.0662,0;7.3265,-.1373,0;-.3938,7.2465,0;-.8639,-2.507,0;8.4458,8.2601,0;4.2858,-.5035,0;2.6471,5.8808,0;-1.732,-1.0082,0;9.3139,6.7614,0;4.2857,1.2285,0;2.647,7.6128,0;-.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;6.2156,1.6486,0;.7171,5.4607,0;10.2646,-1.1945,0;9.9109,-.404,0;-3.3318,8.3038,0;-2.9781,7.5133,0;8.8954,-1.8071,0;-1.9627,8.9164,0;8.4262,1.0494,0;7.8371,1.8575,0;8.5357,1.748,0;-.9043,5.2518,0;-1.4935,6.0598,0;-1.6029,5.3613,0;8.4298,-.3185,0;7.8435,-1.1286,0;-1.497,7.4277,0;-.9107,8.2379,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;8.0124,8.5095,0;8.8784,8.5108,0;4.5358,-.9365,0;2.3971,5.4477,0;
Duplicates	CHEMBL5198874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198874.sdf