CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192829 (2535273)

Formula C₂₅H₃₁N₉O₃

MW 505.58

InChIKey HOQKJVIOYBACFZ-SSRDRKBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.44

logP 3.4214

PSA 154.75

MR 139.075

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.7627

PM7_Total_Energy_ev -6049.34356

PM7_Electronic_Energy_ev -60425.51022

PM7_Dipole_Debye 8.83756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 476.21

PM7_COSMO_Volue_cubic_ang 608.81

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.5941808769792933

OPENEYE_Name 2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCNC(=O)c3cc(nn3CC)C)NC(=O)c4cc(nn4CC)C

Canonical_SMILES CCn1nc(cc1C(=O)NCCCn1c(nc2c1ccc(c2)C(=O)N)NC(=O)c1cc(nn1CC)C)C

InChI 1/C25H31N9O3/c1-5-33-20(12-15(3)30-33)23(36)27-10-7-11-32-19-9-8-17(22(26)35)14-18(19)28-25(32)29-24(37)21-13-16(4)31-34(21)6-2/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37)/f/h27,29H,26H2

InChI_3D 1S/C25H31N9O3/c1-5-33-20(12-15(3)30-33)23(36)27-10-7-11-32-19-9-8-17(22(26)35)14-18(19)28-25(32)29-24(37)21-13-16(4)31-34(21)6-2/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37)

AuxInfo 1/1/N:20,19,18,17,23,22,21,1,2,25,24,5,4,3,12,11,6,7,8,10,9,14,16,15,13,32,34,26,33,28,27,29,31,30,35,37,36/F:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4;d5;s4;s5;;s6;s9;s10;s11;s12;;;;s19;s20;s21;s21;s7d13;d11;d12;s8s13s24;s9s22s27;s10s23s28;s14;s13s15;s16s25;d14;d15;d16;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s32;s33;s34;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;6.1701,5.5824,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;5.2172,5.2741,0;7.3241,-1.87,0;6.1687,6.5823,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;4.9082,4.3231,0;8.1322,-2.459,0;6.9787,7.1688,0;5.755,1.3435,0;2.6275,6.0834,0;3.3119,2.2131,0;6.0643,.3925,0;3.6275,6.0835,0;3.0029,1.262,0;3.621,3.1641,0;2.6938,-1.3184,0;7.3287,-.8696,0;5.2187,6.8959,0;2.6938,.311,0;6.3735,-.5584,0;4.6275,6.0837,0;-.8639,-2.507,0;4.2858,-.5035,0;3.93,4.1152,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.5773,3.5799,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;6.5746,5.2885,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.6855,7.5738,0;7.2719,6.7638,0;7.3837,7.462,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;2.6275,6.5834,0;2.6276,5.5834,0;2.1275,6.0833,0;2.8364,2.3676,0;3.7874,2.0586,0;5.5888,.2379,0;6.5398,.5472,0;3.6276,5.5835,0;3.6275,6.5835,0;3.4784,1.1075,0;2.5273,1.4166,0;3.1454,3.3187,0;4.0965,3.0096,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.5954,4.4868,0;

Duplicates CHEMBL5192829

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192829.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192829.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192829.sdf

Formula	C₂₅H₃₁N₉O₃
MW	505.58
InChIKey	HOQKJVIOYBACFZ-SSRDRKBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.44
logP	3.4214
PSA	154.75
MR	139.075
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.7627
PM7_Total_Energy_ev	-6049.34356
PM7_Electronic_Energy_ev	-60425.51022
PM7_Dipole_Debye	8.83756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	476.21
PM7_COSMO_Volue_cubic_ang	608.81
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.5941808769792933
OPENEYE_Name	2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCNC(=O)c3cc(nn3CC)C)NC(=O)c4cc(nn4CC)C
Canonical_SMILES	CCn1nc(cc1C(=O)NCCCn1c(nc2c1ccc(c2)C(=O)N)NC(=O)c1cc(nn1CC)C)C
InChI	1/C25H31N9O3/c1-5-33-20(12-15(3)30-33)23(36)27-10-7-11-32-19-9-8-17(22(26)35)14-18(19)28-25(32)29-24(37)21-13-16(4)31-34(21)6-2/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37)/f/h27,29H,26H2
InChI_3D	1S/C25H31N9O3/c1-5-33-20(12-15(3)30-33)23(36)27-10-7-11-32-19-9-8-17(22(26)35)14-18(19)28-25(32)29-24(37)21-13-16(4)31-34(21)6-2/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37)
AuxInfo	1/1/N:20,19,18,17,23,22,21,1,2,25,24,5,4,3,12,11,6,7,8,10,9,14,16,15,13,32,34,26,33,28,27,29,31,30,35,37,36/F:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4;d5;s4;s5;;s6;s9;s10;s11;s12;;;;s19;s20;s21;s21;s7d13;d11;d12;s8s13s24;s9s22s27;s10s23s28;s14;s13s15;s16s25;d14;d15;d16;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s32;s33;s34;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;6.1701,5.5824,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;5.2172,5.2741,0;7.3241,-1.87,0;6.1687,6.5823,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;4.9082,4.3231,0;8.1322,-2.459,0;6.9787,7.1688,0;5.755,1.3435,0;2.6275,6.0834,0;3.3119,2.2131,0;6.0643,.3925,0;3.6275,6.0835,0;3.0029,1.262,0;3.621,3.1641,0;2.6938,-1.3184,0;7.3287,-.8696,0;5.2187,6.8959,0;2.6938,.311,0;6.3735,-.5584,0;4.6275,6.0837,0;-.8639,-2.507,0;4.2858,-.5035,0;3.93,4.1152,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.5773,3.5799,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;6.5746,5.2885,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.6855,7.5738,0;7.2719,6.7638,0;7.3837,7.462,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;2.6275,6.5834,0;2.6276,5.5834,0;2.1275,6.0833,0;2.8364,2.3676,0;3.7874,2.0586,0;5.5888,.2379,0;6.5398,.5472,0;3.6276,5.5835,0;3.6275,6.5835,0;3.4784,1.1075,0;2.5273,1.4166,0;3.1454,3.3187,0;4.0965,3.0096,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.5954,4.4868,0;
Duplicates	CHEMBL5192829
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192829.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192829.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192829.sdf