CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194160 (2536739)

Formula C₂₂H₂₃N₃O

MW 345.44

InChIKey WZDDQKHAZLFHMO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.2335

PSA 42.99

MR 106.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.07045

PM7_Total_Energy_ev -3864.90588

PM7_Electronic_Energy_ev -32242.38521

PM7_Dipole_Debye 4.80514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 373.9

PM7_COSMO_Volue_cubic_ang 432.98

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.1185

PM7_Electronigativity_ev 4.1185

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.110494245365186

OPENEYE_Name 1-benzyl-5-ethyl-~{N}-[(5-methyl-2-furyl)methyl]benzimidazol-2-amine

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2NCc4ccc(o4)C)CC

Canonical_SMILES CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCc1ccc(o1)C

InChI 1/C22H23N3O/c1-3-17-10-12-21-20(13-17)24-22(23-14-19-11-9-16(2)26-19)25(21)15-18-7-5-4-6-8-18/h4-13H,3,14-15H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H23N3O/c1-3-17-10-12-21-20(13-17)24-22(23-14-19-11-9-16(2)26-19)25(21)15-18-7-5-4-6-8-18/h4-13H,3,14-15H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:19,18,20,1,2,3,4,5,8,6,9,7,10,22,21,15,12,11,16,13,14,17,25,23,24,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;d4s5;s6d10;s10;s7d13;d8;d9;;s15;;s12s19;s11;s16;s13d17;s14s17s21;s17s22;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;5.6229,-3.8221,0;4.8795,-3.1509,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.4882,-3.321,0;5.2859,-2.2355,0;3.2858,-.5036,0;8.0856,-4.0356,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;6.2849,-2.3415,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;5.5706,-4.3193,0;4.3904,-3.2548,0;.8677,-2.0037,0;7.8815,-4.492,0;8.2898,-3.5792,0;8.5421,-4.2398,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.5358,-.0705,0;

Duplicates CHEMBL5194160

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194160.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194160.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194160.sdf

Formula	C₂₂H₂₃N₃O
MW	345.44
InChIKey	WZDDQKHAZLFHMO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.2335
PSA	42.99
MR	106.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.07045
PM7_Total_Energy_ev	-3864.90588
PM7_Electronic_Energy_ev	-32242.38521
PM7_Dipole_Debye	4.80514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	373.9
PM7_COSMO_Volue_cubic_ang	432.98
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.1185
PM7_Electronigativity_ev	4.1185
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.110494245365186
OPENEYE_Name	1-benzyl-5-ethyl-~{N}-[(5-methyl-2-furyl)methyl]benzimidazol-2-amine
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2NCc4ccc(o4)C)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCc1ccc(o1)C
InChI	1/C22H23N3O/c1-3-17-10-12-21-20(13-17)24-22(23-14-19-11-9-16(2)26-19)25(21)15-18-7-5-4-6-8-18/h4-13H,3,14-15H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H23N3O/c1-3-17-10-12-21-20(13-17)24-22(23-14-19-11-9-16(2)26-19)25(21)15-18-7-5-4-6-8-18/h4-13H,3,14-15H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:19,18,20,1,2,3,4,5,8,6,9,7,10,22,21,15,12,11,16,13,14,17,25,23,24,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;d4s5;s6d10;s10;s7d13;d8;d9;;s15;;s12s19;s11;s16;s13d17;s14s17s21;s17s22;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;5.6229,-3.8221,0;4.8795,-3.1509,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.4882,-3.321,0;5.2859,-2.2355,0;3.2858,-.5036,0;8.0856,-4.0356,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;6.2849,-2.3415,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;5.5706,-4.3193,0;4.3904,-3.2548,0;.8677,-2.0037,0;7.8815,-4.492,0;8.2898,-3.5792,0;8.5421,-4.2398,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.5358,-.0705,0;
Duplicates	CHEMBL5194160
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194160.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194160.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194160.sdf