CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185786 (2527585)

Formula C₂₅H₃₁N₉O₃

MW 505.58

InChIKey NCQQZSKFKNBNOL-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 5

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 1.54

logP 3.3286

PSA 154.75

MR 139.075

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.4297

PM7_Total_Energy_ev -6049.30122

PM7_Electronic_Energy_ev -60451.83701

PM7_Dipole_Debye 8.13998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 471.02

PM7_COSMO_Volue_cubic_ang 620.52

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.720751447352551

OPENEYE_Name 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)c3cc(nn3C)C)NC(=O)c4cc(nn4CC)C

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCNC(=O)c1cc(nn1C)C)ccc(c2)C(=O)N)C

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

AuxInfo 1/1/N:19,17,18,20,23,22,21,1,2,25,24,4,5,3,11,12,6,7,8,9,10,14,15,16,13,32,34,26,33,27,28,30,29,31,35,36,37/F:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4;d5;s4;s5;;s6;s9;s10;s11;s12;;;;s21;s19;s21;s22;s7d13;d11;d12;s8s13s24;s9s20s27;s10s23s28;s14;s13s16;s15s25;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;6.4791,6.5334,0;6.3736,-2.1804,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.5263,6.2252,0;5.7859,-1.3695,0;6.4777,7.5334,0;7.3241,-1.87,0;3.2858,-.5036,0;-.8653,-1.507,0;5.2172,5.2741,0;4.7859,-1.3695,0;7.2877,8.1198,0;8.1322,-2.459,0;5.755,1.3435,0;3.9366,7.0346,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;5.5278,7.847,0;7.3287,-.8696,0;2.6938,.311,0;4.9366,7.0347,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;5.8863,4.5309,0;4.2859,-2.2356,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.8837,6.2396,0;6.2192,-2.6559,0;7.581,7.7148,0;6.9945,8.5248,0;7.6927,8.4131,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;3.9365,7.5346,0;3.9367,6.5346,0;3.4366,7.0345,0;2.8364,2.3676,0;3.7874,2.0586,0;4.0965,3.0096,0;3.1454,3.3187,0;5.5888,.2379,0;6.5398,.5472,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4055,3.9607,0;3.4545,4.2697,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.9045,5.4378,0;

Duplicates CHEMBL5185786

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185786.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185786.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185786.sdf

Formula	C₂₅H₃₁N₉O₃
MW	505.58
InChIKey	NCQQZSKFKNBNOL-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	5
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	1.54
logP	3.3286
PSA	154.75
MR	139.075
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.4297
PM7_Total_Energy_ev	-6049.30122
PM7_Electronic_Energy_ev	-60451.83701
PM7_Dipole_Debye	8.13998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	471.02
PM7_COSMO_Volue_cubic_ang	620.52
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.720751447352551
OPENEYE_Name	1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)c3cc(nn3C)C)NC(=O)c4cc(nn4CC)C
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCNC(=O)c1cc(nn1C)C)ccc(c2)C(=O)N)C
InChI	1/C25H31N9O3/c1-5-34-21(13-16(3)31-34)24(37)29-25-28-18-14-17(22(26)35)8-9-19(18)33(25)11-7-6-10-27-23(36)20-12-15(2)30-32(20)4/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/c1-5-34-21(13-16(3)31-34)24(37)29-25-28-18-14-17(22(26)35)8-9-19(18)33(25)11-7-6-10-27-23(36)20-12-15(2)30-32(20)4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37)
AuxInfo	1/1/N:19,17,18,20,23,22,21,1,2,25,24,4,5,3,11,12,6,7,8,9,10,14,15,16,13,32,34,26,33,27,28,30,29,31,35,36,37/F:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4;d5;s4;s5;;s6;s9;s10;s11;s12;;;;s21;s19;s21;s22;s7d13;d11;d12;s8s13s24;s9s20s27;s10s23s28;s14;s13s16;s15s25;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;6.4791,6.5334,0;6.3736,-2.1804,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.5263,6.2252,0;5.7859,-1.3695,0;6.4777,7.5334,0;7.3241,-1.87,0;3.2858,-.5036,0;-.8653,-1.507,0;5.2172,5.2741,0;4.7859,-1.3695,0;7.2877,8.1198,0;8.1322,-2.459,0;5.755,1.3435,0;3.9366,7.0346,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;5.5278,7.847,0;7.3287,-.8696,0;2.6938,.311,0;4.9366,7.0347,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;5.8863,4.5309,0;4.2859,-2.2356,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.8837,6.2396,0;6.2192,-2.6559,0;7.581,7.7148,0;6.9945,8.5248,0;7.6927,8.4131,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;3.9365,7.5346,0;3.9367,6.5346,0;3.4366,7.0345,0;2.8364,2.3676,0;3.7874,2.0586,0;4.0965,3.0096,0;3.1454,3.3187,0;5.5888,.2379,0;6.5398,.5472,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4055,3.9607,0;3.4545,4.2697,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.9045,5.4378,0;
Duplicates	CHEMBL5185786
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185786.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185786.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185786.sdf