CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186805 (2528670)

Formula C₁₆H₁₂N₄

MW 260.3

InChIKey FYBFTRUYDOZMRA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.4156

PSA 46.5

MR 78.6517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.09161

PM7_Total_Energy_ev -2870.14385

PM7_Electronic_Energy_ev -19013.57239

PM7_Dipole_Debye 4.11482

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 286.54

PM7_COSMO_Volue_cubic_ang 303.53

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.4204389627829648

OPENEYE_Name 2-(4-imidazol-1-ylphenyl)-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)c3ccc(cc3)n4ccnc4

Canonical_SMILES c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)n1cncc1

InChI 1/C16H12N4/c1-2-4-15-14(3-1)18-16(19-15)12-5-7-13(8-6-12)20-10-9-17-11-20/h1-11H,(H,18,19)/f/h18H

InChI_3D 1S/C16H12N4/c1-2-4-15-14(3-1)18-16(19-15)12-5-7-13(8-6-12)20-10-9-17-11-20/h1-11H,(H,18,19)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,15,13,14,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/F:2,1,6,5,3,4,7,8,9,10,11,12,15,14,13,16,17,19,18,20/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;;s3d4;d5;d6s13;s7d8;s12;s9d11;s13d16;s14s16;s10s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;8.8381,-.0005,0;7.8857,-.3056,0;7.8881,1.314,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;8.8395,1.0009,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;9.2417,-.2956,0;7.7307,-.781,0;7.7349,1.7899,0;2.8483,1.7923,0;

Duplicates CHEMBL5186805

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186805.sdf

Formula	C₁₆H₁₂N₄
MW	260.3
InChIKey	FYBFTRUYDOZMRA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.4156
PSA	46.5
MR	78.6517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.09161
PM7_Total_Energy_ev	-2870.14385
PM7_Electronic_Energy_ev	-19013.57239
PM7_Dipole_Debye	4.11482
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	286.54
PM7_COSMO_Volue_cubic_ang	303.53
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.4204389627829648
OPENEYE_Name	2-(4-imidazol-1-ylphenyl)-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)c3ccc(cc3)n4ccnc4
Canonical_SMILES	c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)n1cncc1
InChI	1/C16H12N4/c1-2-4-15-14(3-1)18-16(19-15)12-5-7-13(8-6-12)20-10-9-17-11-20/h1-11H,(H,18,19)/f/h18H
InChI_3D	1S/C16H12N4/c1-2-4-15-14(3-1)18-16(19-15)12-5-7-13(8-6-12)20-10-9-17-11-20/h1-11H,(H,18,19)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,15,13,14,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/F:2,1,6,5,3,4,7,8,9,10,11,12,15,14,13,16,17,19,18,20/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;;s3d4;d5;d6s13;s7d8;s12;s9d11;s13d16;s14s16;s10s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;8.8381,-.0005,0;7.8857,-.3056,0;7.8881,1.314,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;8.8395,1.0009,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;9.2417,-.2956,0;7.7307,-.781,0;7.7349,1.7899,0;2.8483,1.7923,0;
Duplicates	CHEMBL5186805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186805.sdf