CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187686_p7 (2529612)

Formula C₁₉H₂₆N₇O₂

MW 384.46

InChIKey VURPZDTXJSZTKE-PVYLFDMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.7077

PSA 135.47

MR 108.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.93632

PM7_Total_Energy_ev -4570.72693

PM7_Electronic_Energy_ev -37954.29791

PM7_Dipole_Debye 31.87117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.941

PM7_LUMO_Energy_ev -4.267

PM7_COSMO_Area_square_ang 424.94

PM7_COSMO_Volue_cubic_ang 463.73

PM7_Electron_Affinity_ev 4.267

PM7_Ionization_Energy_ev 10.941

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -7.604

PM7_Electronigativity_ev 7.604

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 8.663592448306863

OPENEYE_Name 4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylammonium

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCC[NH3+])NC(=O)c3cc(nn3CC)C

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1CCCC[NH3+])ccc(c2)C(=O)N)C

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)/p+1/fC19H26N7O2/h20,23H,21H2/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;3.7635,5.2208,0;4.7146,4.9117,0;4.5358,-.0705,0;4.3936,5.5418,0;

Duplicates CHEMBL5187686_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p7.sdf

Formula	C₁₉H₂₆N₇O₂
MW	384.46
InChIKey	VURPZDTXJSZTKE-PVYLFDMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.7077
PSA	135.47
MR	108.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.93632
PM7_Total_Energy_ev	-4570.72693
PM7_Electronic_Energy_ev	-37954.29791
PM7_Dipole_Debye	31.87117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.941
PM7_LUMO_Energy_ev	-4.267
PM7_COSMO_Area_square_ang	424.94
PM7_COSMO_Volue_cubic_ang	463.73
PM7_Electron_Affinity_ev	4.267
PM7_Ionization_Energy_ev	10.941
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-7.604
PM7_Electronigativity_ev	7.604
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	8.663592448306863
OPENEYE_Name	4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylammonium
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCC[NH3+])NC(=O)c3cc(nn3CC)C
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1CCCC[NH3+])ccc(c2)C(=O)N)C
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)/p+1/fC19H26N7O2/h20,23H,21H2/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;3.7635,5.2208,0;4.7146,4.9117,0;4.5358,-.0705,0;4.3936,5.5418,0;
Duplicates	CHEMBL5187686_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187686_p7.sdf