CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190989 (2533256)

Formula C₁₀H₈N₂

MW 156.19

InChIKey CPNOLRCHNQZMKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 1.5546

PSA 17.82

MR 48.93

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.77263

PM7_Total_Energy_ev -1706.04193

PM7_Electronic_Energy_ev -9183.98722

PM7_Dipole_Debye 4.36652

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 194.75

PM7_COSMO_Volue_cubic_ang 197.54

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.670890691615348

OPENEYE_Name 2-ethynyl-1-methyl-benzimidazole

SMILES C#Cc1nc2ccccc2n1C

Canonical_SMILES C#Cc1nc2c(n1C)cccc2

InChI 1/C10H8N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h1,4-7H,2H3

InChI_3D 1S/C10H8N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h1,4-7H,2H3

AuxInfo 1/0/N:1,10,2,3,4,5,6,8,9,7,11,12/rA:20nCCCCCCCCCCNNHHHHHHHH/rB:t1;;d3;s3;s4;s2;d5;d6s8;;d7s8;s7s9s10;s1;s3;s4;s5;s6;s10;s10;s10;/rC:5.2858,.5023,0;4.2858,.5023,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;5.7858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;

Duplicates CHEMBL5190989

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190989.sdf

Formula	C₁₀H₈N₂
MW	156.19
InChIKey	CPNOLRCHNQZMKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	1.5546
PSA	17.82
MR	48.93
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.77263
PM7_Total_Energy_ev	-1706.04193
PM7_Electronic_Energy_ev	-9183.98722
PM7_Dipole_Debye	4.36652
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	194.75
PM7_COSMO_Volue_cubic_ang	197.54
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.670890691615348
OPENEYE_Name	2-ethynyl-1-methyl-benzimidazole
SMILES	C#Cc1nc2ccccc2n1C
Canonical_SMILES	C#Cc1nc2c(n1C)cccc2
InChI	1/C10H8N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h1,4-7H,2H3
InChI_3D	1S/C10H8N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h1,4-7H,2H3
AuxInfo	1/0/N:1,10,2,3,4,5,6,8,9,7,11,12/rA:20nCCCCCCCCCCNNHHHHHHHH/rB:t1;;d3;s3;s4;s2;d5;d6s8;;d7s8;s7s9s10;s1;s3;s4;s5;s6;s10;s10;s10;/rC:5.2858,.5023,0;4.2858,.5023,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;5.7858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;
Duplicates	CHEMBL5190989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190989.sdf