CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190035 (2532203)

Formula C₂₀H₁₉N₃O

MW 317.39

InChIKey BBRUEXLILLNUFR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

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 4.22

logP 4.6711

PSA 42.99

MR 96.5067

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.68657

PM7_Total_Energy_ev -3564.65625

PM7_Electronic_Energy_ev -27839.42175

PM7_Dipole_Debye 4.29031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.101

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 347.3

PM7_COSMO_Volue_cubic_ang 391.32

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 8.101

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.1025

PM7_Electronigativity_ev 4.1025

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 2.1046025071901964

OPENEYE_Name 1-benzyl-~{N}-(2-furylmethyl)-5-methyl-benzimidazol-2-amine

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2NCc4ccco4)C

Canonical_SMILES Cc1ccc2c(c1)nc(n2Cc1ccccc1)NCc1ccco1

InChI 1/C20H19N3O/c1-15-9-10-19-18(12-15)22-20(21-13-17-8-5-11-24-17)23(19)14-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H19N3O/c1-15-9-10-19-18(12-15)22-20(21-13-17-8-5-11-24-17)23(19)14-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,21,22)

AuxInfo 1/1/N:18,1,2,3,4,5,6,9,7,8,11,10,20,19,13,12,16,14,15,17,23,21,22,24/E:(3,4)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7d10;s10;s8d14;d9;;s13;s12;s16;s14d17;s15s17s19;s17s20;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s23;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;6.4915,-3.3205,0;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;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.2859,-2.2355,0;3.2858,-.5036,0;-.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;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;6.9483,-3.5238,0;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;-.6147,-1.9397,0;-1.298,-1.7576,0;-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 CHEMBL5190035

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190035.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190035.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190035.sdf

Formula	C₂₀H₁₉N₃O
MW	317.39
InChIKey	BBRUEXLILLNUFR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
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	4.22
logP	4.6711
PSA	42.99
MR	96.5067
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.68657
PM7_Total_Energy_ev	-3564.65625
PM7_Electronic_Energy_ev	-27839.42175
PM7_Dipole_Debye	4.29031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.101
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	347.3
PM7_COSMO_Volue_cubic_ang	391.32
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	8.101
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.1025
PM7_Electronigativity_ev	4.1025
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	2.1046025071901964
OPENEYE_Name	1-benzyl-~{N}-(2-furylmethyl)-5-methyl-benzimidazol-2-amine
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2NCc4ccco4)C
Canonical_SMILES	Cc1ccc2c(c1)nc(n2Cc1ccccc1)NCc1ccco1
InChI	1/C20H19N3O/c1-15-9-10-19-18(12-15)22-20(21-13-17-8-5-11-24-17)23(19)14-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H19N3O/c1-15-9-10-19-18(12-15)22-20(21-13-17-8-5-11-24-17)23(19)14-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,21,22)
AuxInfo	1/1/N:18,1,2,3,4,5,6,9,7,8,11,10,20,19,13,12,16,14,15,17,23,21,22,24/E:(3,4)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7d10;s10;s8d14;d9;;s13;s12;s16;s14d17;s15s17s19;s17s20;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s23;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;6.4915,-3.3205,0;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;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.2859,-2.2355,0;3.2858,-.5036,0;-.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;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;6.9483,-3.5238,0;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;-.6147,-1.9397,0;-1.298,-1.7576,0;-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	CHEMBL5190035
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190035.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190035.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190035.sdf