CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191462 (2533791)

Formula C₂₂H₂₃N₃O

MW 345.44

InChIKey WHSBLTGXDCTMIL-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 4.88

logP 5.2335

PSA 42.99

MR 106.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.10443

PM7_Total_Energy_ev -3864.75672

PM7_Electronic_Energy_ev -31801.76761

PM7_Dipole_Debye 4.84639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.058

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 383.8

PM7_COSMO_Volue_cubic_ang 432.71

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.058

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.0265

PM7_Electronigativity_ev 4.0265

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.01075310058291

OPENEYE_Name 5-ethyl-~{N}-(2-furylmethyl)-1-(p-tolylmethyl)benzimidazol-2-amine

SMILES c1cc(oc1)CNc2nc3cc(ccc3n2Cc4ccc(cc4)C)CC

Canonical_SMILES CCc1ccc2c(c1)nc(n2Cc1ccc(cc1)C)NCc1ccco1

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

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

AuxInfo 1/1/N:19,18,20,1,8,2,3,4,5,6,7,10,9,22,21,11,13,12,16,14,15,17,25,23,24,26/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;s1;;d1;s2d3;s4d5;s6d9;s9;s7d14;d8;;s11;;s13s19;s12;s16;s14d17;s15s17s21;s17s22;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:6.4915,-3.3205,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;6.2819,-2.3412,0;.868,-1.5037,0;5.625,-3.8194,0;3.9332,4.1251,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.2859,-2.2355,0;3.2858,-.5036,0;4.2423,5.0761,0;-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;4.8783,-3.1537,0;6.9483,-3.5238,0;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;6.6164,-1.9695,0;.8677,-2.0037,0;5.5737,-4.3168,0;4.7178,4.9216,0;3.7667,5.2306,0;4.3968,5.5516,0;-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 CHEMBL5191462

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191462.sdf

Formula	C₂₂H₂₃N₃O
MW	345.44
InChIKey	WHSBLTGXDCTMIL-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	4.88
logP	5.2335
PSA	42.99
MR	106.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.10443
PM7_Total_Energy_ev	-3864.75672
PM7_Electronic_Energy_ev	-31801.76761
PM7_Dipole_Debye	4.84639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.058
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	383.8
PM7_COSMO_Volue_cubic_ang	432.71
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.058
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.0265
PM7_Electronigativity_ev	4.0265
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.01075310058291
OPENEYE_Name	5-ethyl-~{N}-(2-furylmethyl)-1-(p-tolylmethyl)benzimidazol-2-amine
SMILES	c1cc(oc1)CNc2nc3cc(ccc3n2Cc4ccc(cc4)C)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccc(cc1)C)NCc1ccco1
InChI	1/C22H23N3O/c1-3-17-10-11-21-20(13-17)24-22(23-14-19-5-4-12-26-19)25(21)15-18-8-6-16(2)7-9-18/h4-13H,3,14-15H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H23N3O/c1-3-17-10-11-21-20(13-17)24-22(23-14-19-5-4-12-26-19)25(21)15-18-8-6-16(2)7-9-18/h4-13H,3,14-15H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:19,18,20,1,8,2,3,4,5,6,7,10,9,22,21,11,13,12,16,14,15,17,25,23,24,26/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;s1;;d1;s2d3;s4d5;s6d9;s9;s7d14;d8;;s11;;s13s19;s12;s16;s14d17;s15s17s21;s17s22;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:6.4915,-3.3205,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;6.2819,-2.3412,0;.868,-1.5037,0;5.625,-3.8194,0;3.9332,4.1251,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.2859,-2.2355,0;3.2858,-.5036,0;4.2423,5.0761,0;-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;4.8783,-3.1537,0;6.9483,-3.5238,0;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;6.6164,-1.9695,0;.8677,-2.0037,0;5.5737,-4.3168,0;4.7178,4.9216,0;3.7667,5.2306,0;4.3968,5.5516,0;-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	CHEMBL5191462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191462.sdf