CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187686_p0 (2529611)

Formula C₁₉H₂₅N₇O₂

MW 383.45

InChIKey VURPZDTXJSZTKE-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 3.1248

PSA 133.85

MR 107.252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.77421

PM7_Total_Energy_ev -4564.11575

PM7_Electronic_Energy_ev -37593.82951

PM7_Dipole_Debye 7.05828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 417.47

PM7_COSMO_Volue_cubic_ang 461.07

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.8591719014254653

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

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCN)NC(=O)c3cc(nn3CC)C

Canonical_SMILES NCCCCn1c(NC(=O)c2cc(nn2CC)C)nc2c1ccc(c2)C(=O)N

InChI 1/C19H25N7O2/c1-3-26-16(10-12(2)24-26)18(28)23-19-22-14-11-13(17(21)27)6-7-15(14)25(19)9-5-4-8-20/h6-7,10-11H,3-5,8-9,20H2,1-2H3,(H2,21,27)(H,22,23,28)/f/h23H,21H2

InChI_3D 1S/C19H25N7O2/c1-3-26-16(10-12(2)24-26)18(28)23-19-22-14-11-13(17(21)27)6-7-15(14)25(19)9-5-4-8-20/h6-7,10-11H,3-5,8-9,20H2,1-2H3,(H2,21,27)(H,22,23,28)

AuxInfo 1/1/N:14,13,17,16,15,1,2,19,18,4,3,9,5,6,7,8,11,12,10,25,24,20,26,21,22,23,27,28/F:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;s9;;;s15;s14;s15;s16;s6d10;d9;s7s10s18;s8s17s21;s11;s19;s10s12;d11;d12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;s25;s25;s26;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-1.87,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;8.1322,-2.459,0;5.755,1.3435,0;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;7.3287,-.8696,0;2.6938,.311,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2391,5.0662,0;4.2858,-.5035,0;-1.732,-1.0082,0;4.2859,-2.2356,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;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;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;5.5888,.2379,0;6.5398,.5472,0;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;3.9045,5.4378,0;4.7281,5.1702,0;4.5358,-.0705,0;

Duplicates CHEMBL5187686_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p0.sdf

Formula	C₁₉H₂₅N₇O₂
MW	383.45
InChIKey	VURPZDTXJSZTKE-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	3.1248
PSA	133.85
MR	107.252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.77421
PM7_Total_Energy_ev	-4564.11575
PM7_Electronic_Energy_ev	-37593.82951
PM7_Dipole_Debye	7.05828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	417.47
PM7_COSMO_Volue_cubic_ang	461.07
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.8591719014254653
OPENEYE_Name	1-(4-aminobutyl)-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCN)NC(=O)c3cc(nn3CC)C
Canonical_SMILES	NCCCCn1c(NC(=O)c2cc(nn2CC)C)nc2c1ccc(c2)C(=O)N
InChI	1/C19H25N7O2/c1-3-26-16(10-12(2)24-26)18(28)23-19-22-14-11-13(17(21)27)6-7-15(14)25(19)9-5-4-8-20/h6-7,10-11H,3-5,8-9,20H2,1-2H3,(H2,21,27)(H,22,23,28)/f/h23H,21H2
InChI_3D	1S/C19H25N7O2/c1-3-26-16(10-12(2)24-26)18(28)23-19-22-14-11-13(17(21)27)6-7-15(14)25(19)9-5-4-8-20/h6-7,10-11H,3-5,8-9,20H2,1-2H3,(H2,21,27)(H,22,23,28)
AuxInfo	1/1/N:14,13,17,16,15,1,2,19,18,4,3,9,5,6,7,8,11,12,10,25,24,20,26,21,22,23,27,28/F:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;s9;;;s15;s14;s15;s16;s6d10;d9;s7s10s18;s8s17s21;s11;s19;s10s12;d11;d12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;s25;s25;s26;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-1.87,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;8.1322,-2.459,0;5.755,1.3435,0;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;7.3287,-.8696,0;2.6938,.311,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2391,5.0662,0;4.2858,-.5035,0;-1.732,-1.0082,0;4.2859,-2.2356,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;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;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;5.5888,.2379,0;6.5398,.5472,0;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;3.9045,5.4378,0;4.7281,5.1702,0;4.5358,-.0705,0;
Duplicates	CHEMBL5187686_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p0.sdf