CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186222 (2528056)

Formula C₂₂H₂₃N₃O

MW 345.44

InChIKey FGBREMPNWNDRHM-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 7

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.01

logP 4.9676

PSA 42.99

MR 106.121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.98233

PM7_Total_Energy_ev -3864.79679

PM7_Electronic_Energy_ev -32686.78703

PM7_Dipole_Debye 3.75317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 367.31

PM7_COSMO_Volue_cubic_ang 440.11

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.094

PM7_Electronigativity_ev 4.094

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.0779613191172825

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

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2NCCc4ccco4)CC

Canonical_SMILES CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCCc1ccco1

InChI 1/C22H23N3O/c1-2-17-10-11-21-20(15-17)24-22(23-13-12-19-9-6-14-26-19)25(21)16-18-7-4-3-5-8-18/h3-11,14-15H,2,12-13,16H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H23N3O/c1-2-17-10-11-21-20(15-17)24-22(23-13-12-19-9-6-14-26-19)25(21)16-18-7-4-3-5-8-18/h3-11,14-15H,2,12-13,16H2,1H3,(H,23,24)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,9,7,8,21,22,11,10,20,13,12,16,14,15,17,25,23,24,26/E:(4,5)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7d10;s10;s8d14;d9;;;s13s18;s12;s16;s21;s14d17;s15s17s20;s17s22;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;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;6.9916,-4.1865,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;6.7819,-3.2072,0;.868,-1.5037,0;6.125,-4.6854,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.786,-3.1015,0;3.2858,-.5036,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;5.2859,-2.2355,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;5.3783,-4.0197,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;7.4484,-4.3898,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;7.1164,-2.8355,0;.8677,-2.0037,0;6.0737,-5.1828,0;-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;5.7189,-1.9855,0;4.8529,-2.4856,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.5358,-.0705,0;

Duplicates CHEMBL5186222

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186222.sdf

Formula	C₂₂H₂₃N₃O
MW	345.44
InChIKey	FGBREMPNWNDRHM-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	7
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.01
logP	4.9676
PSA	42.99
MR	106.121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.98233
PM7_Total_Energy_ev	-3864.79679
PM7_Electronic_Energy_ev	-32686.78703
PM7_Dipole_Debye	3.75317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	367.31
PM7_COSMO_Volue_cubic_ang	440.11
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.094
PM7_Electronigativity_ev	4.094
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.0779613191172825
OPENEYE_Name	1-benzyl-5-ethyl-~{N}-[2-(2-furyl)ethyl]benzimidazol-2-amine
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2NCCc4ccco4)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCCc1ccco1
InChI	1/C22H23N3O/c1-2-17-10-11-21-20(15-17)24-22(23-13-12-19-9-6-14-26-19)25(21)16-18-7-4-3-5-8-18/h3-11,14-15H,2,12-13,16H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H23N3O/c1-2-17-10-11-21-20(15-17)24-22(23-13-12-19-9-6-14-26-19)25(21)16-18-7-4-3-5-8-18/h3-11,14-15H,2,12-13,16H2,1H3,(H,23,24)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,9,7,8,21,22,11,10,20,13,12,16,14,15,17,25,23,24,26/E:(4,5)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7d10;s10;s8d14;d9;;;s13s18;s12;s16;s21;s14d17;s15s17s20;s17s22;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;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;6.9916,-4.1865,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;6.7819,-3.2072,0;.868,-1.5037,0;6.125,-4.6854,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.786,-3.1015,0;3.2858,-.5036,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;5.2859,-2.2355,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;5.3783,-4.0197,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;7.4484,-4.3898,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;7.1164,-2.8355,0;.8677,-2.0037,0;6.0737,-5.1828,0;-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;5.7189,-1.9855,0;4.8529,-2.4856,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.5358,-.0705,0;
Duplicates	CHEMBL5186222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186222.sdf