CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186146 (2527973)

Formula C₂₂H₂₀N₄O

MW 356.43

InChIKey VNWUTINXMLGHRR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.79678

PSA 66.78

MR 106.029

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.40815

PM7_Total_Energy_ev -4009.58985

PM7_Electronic_Energy_ev -33728.39108

PM7_Dipole_Debye 1.71132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 364.95

PM7_COSMO_Volue_cubic_ang 454.92

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 2.6667130615424566

OPENEYE_Name 5-[[(1-benzyl-5-ethyl-benzimidazol-2-yl)amino]methyl]furan-2-carbonitrile

SMILES C(#N)c1ccc(o1)CNc2nc3cc(ccc3n2Cc4ccccc4)CC

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

InChI 1/C22H20N4O/c1-2-16-8-11-21-20(12-16)25-22(24-14-19-10-9-18(13-23)27-19)26(21)15-17-6-4-3-5-7-17/h3-12H,2,14-15H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H20N4O/c1-2-16-8-11-21-20(12-16)25-22(24-14-19-10-9-18(13-23)27-19)26(21)15-17-6-4-3-5-7-17/h3-12H,2,14-15H2,1H3,(H,24,25)

AuxInfo 1/1/N:19,20,2,3,4,6,7,8,5,10,9,11,1,22,21,14,13,12,17,15,16,18,23,26,24,25,27/E:(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;;d8;s5;;s1d5;d6s7;s8d11;s11;s9d15;d10;;;s14s19;s13;s17;t1;s15d18;s16s18s21;s18s22;s12s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:5.5223,-4.8142,0;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;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;5.4197,-5.8089,0;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;-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 CHEMBL5186146

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186146.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186146.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186146.sdf

Formula	C₂₂H₂₀N₄O
MW	356.43
InChIKey	VNWUTINXMLGHRR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.79678
PSA	66.78
MR	106.029
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.40815
PM7_Total_Energy_ev	-4009.58985
PM7_Electronic_Energy_ev	-33728.39108
PM7_Dipole_Debye	1.71132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	364.95
PM7_COSMO_Volue_cubic_ang	454.92
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	2.6667130615424566
OPENEYE_Name	5-[[(1-benzyl-5-ethyl-benzimidazol-2-yl)amino]methyl]furan-2-carbonitrile
SMILES	C(#N)c1ccc(o1)CNc2nc3cc(ccc3n2Cc4ccccc4)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCc1ccc(o1)C#N
InChI	1/C22H20N4O/c1-2-16-8-11-21-20(12-16)25-22(24-14-19-10-9-18(13-23)27-19)26(21)15-17-6-4-3-5-7-17/h3-12H,2,14-15H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H20N4O/c1-2-16-8-11-21-20(12-16)25-22(24-14-19-10-9-18(13-23)27-19)26(21)15-17-6-4-3-5-7-17/h3-12H,2,14-15H2,1H3,(H,24,25)
AuxInfo	1/1/N:19,20,2,3,4,6,7,8,5,10,9,11,1,22,21,14,13,12,17,15,16,18,23,26,24,25,27/E:(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;;d8;s5;;s1d5;d6s7;s8d11;s11;s9d15;d10;;;s14s19;s13;s17;t1;s15d18;s16s18s21;s18s22;s12s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:5.5223,-4.8142,0;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;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;4.7859,-1.3695,0;5.4197,-5.8089,0;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;-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	CHEMBL5186146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186146.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186146.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186146.sdf