CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192702 (2535123)

Formula C₂₂H₂₃N₃O₂

MW 361.44

InChIKey QYLNCXUTHZKNPJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.9337

PSA 52.22

MR 107.806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.64665

PM7_Total_Energy_ev -4159.53244

PM7_Electronic_Energy_ev -34115.25742

PM7_Dipole_Debye 4.1607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 393.9

PM7_COSMO_Volue_cubic_ang 444.19

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.043

PM7_Electronigativity_ev 4.043

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 2.03205482347091

OPENEYE_Name 5-ethyl-~{N}-(2-furylmethyl)-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine

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

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

InChI 1/C22H23N3O2/c1-3-16-8-11-21-20(13-16)24-22(23-14-19-5-4-12-27-19)25(21)15-17-6-9-18(26-2)10-7-17/h4-13H,3,14-15H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H23N3O2/c1-3-16-8-11-21-20(13-16)24-22(23-14-19-5-4-12-27-19)25(21)15-17-6-9-18(26-2)10-7-17/h4-13H,3,14-15H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:18,19,20,1,8,3,4,2,6,7,5,10,9,22,21,12,11,15,16,13,14,17,25,23,24,27,26/E:(6,7)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s3d4;s2d9;s9;s5d13;s6d7;d8;;;;s12s18;s11;s16;s13d17;s14s17s21;s17s22;s10s16;s15s19;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;;4.2907,2.4181,0;2.6406,2.9543,0;.868,.5079,0;4.6013,3.3741,0;2.9513,3.9103,0;6.2819,-2.3412,0;.868,-1.5037,0;5.625,-3.8194,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.9332,4.1251,0;5.2859,-2.2355,0;3.2858,-.5036,0;-1.7306,-2.0082,0;5.2204,5.284,0;-.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;4.2423,5.0761,0;6.9483,-3.5238,0;-.4337,.2487,0;4.6247,2.0461,0;2.1517,2.8497,0;.868,1.0079,0;5.0907,3.4766,0;2.6156,4.2809,0;6.6164,-1.9695,0;.8677,-2.0037,0;5.5737,-4.3168,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;-.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 CHEMBL5192702

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192702.sdf

Formula	C₂₂H₂₃N₃O₂
MW	361.44
InChIKey	QYLNCXUTHZKNPJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.9337
PSA	52.22
MR	107.806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.64665
PM7_Total_Energy_ev	-4159.53244
PM7_Electronic_Energy_ev	-34115.25742
PM7_Dipole_Debye	4.1607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	393.9
PM7_COSMO_Volue_cubic_ang	444.19
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.043
PM7_Electronigativity_ev	4.043
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	2.03205482347091
OPENEYE_Name	5-ethyl-~{N}-(2-furylmethyl)-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
SMILES	c1cc(oc1)CNc2nc3cc(ccc3n2Cc4ccc(cc4)OC)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccc(cc1)OC)NCc1ccco1
InChI	1/C22H23N3O2/c1-3-16-8-11-21-20(13-16)24-22(23-14-19-5-4-12-27-19)25(21)15-17-6-9-18(26-2)10-7-17/h4-13H,3,14-15H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H23N3O2/c1-3-16-8-11-21-20(13-16)24-22(23-14-19-5-4-12-27-19)25(21)15-17-6-9-18(26-2)10-7-17/h4-13H,3,14-15H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:18,19,20,1,8,3,4,2,6,7,5,10,9,22,21,12,11,15,16,13,14,17,25,23,24,27,26/E:(6,7)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s3d4;s2d9;s9;s5d13;s6d7;d8;;;;s12s18;s11;s16;s13d17;s14s17s21;s17s22;s10s16;s15s19;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;;4.2907,2.4181,0;2.6406,2.9543,0;.868,.5079,0;4.6013,3.3741,0;2.9513,3.9103,0;6.2819,-2.3412,0;.868,-1.5037,0;5.625,-3.8194,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.9332,4.1251,0;5.2859,-2.2355,0;3.2858,-.5036,0;-1.7306,-2.0082,0;5.2204,5.284,0;-.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;4.2423,5.0761,0;6.9483,-3.5238,0;-.4337,.2487,0;4.6247,2.0461,0;2.1517,2.8497,0;.868,1.0079,0;5.0907,3.4766,0;2.6156,4.2809,0;6.6164,-1.9695,0;.8677,-2.0037,0;5.5737,-4.3168,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;-.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	CHEMBL5192702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192702.sdf