CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194871 (108059)

Formula C₅H₅N₃

MW 107.11

InChIKey LAKVILSENFFPRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.29178

PSA 41.61

MR 28.204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.67262

PM7_Total_Energy_ev -1238.82373

PM7_Electronic_Energy_ev -5130.38741

PM7_Dipole_Debye 8.41136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 145.74

PM7_COSMO_Volue_cubic_ang 134.71

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 9.915

PM7_Global_Hardness_ev 4.9575

PM7_Global_Softness_ev 0.20171457387796268

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.239375

PM7_Electrophilicity_ev 2.6775850983358547

OPENEYE_Name 1-methylimidazole-4-carbonitrile

SMILES C(#N)c1cn(cn1)C

Canonical_SMILES Cn1cc(nc1)C#N

InChI 1/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3

InChI_3D 1S/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3

AuxInfo 1/0/N:5,1,2,3,4,6,7,8/rA:13nCCCCCNNNHHHHH/rB:;;s1d2;;t1;d3s4;s2s3s5;s2;s3;s5;s5;s5;/rC:-.2824,-1.7601,0;;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;

Duplicates ChEBI194871

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194871.sdf

Formula	C₅H₅N₃
MW	107.11
InChIKey	LAKVILSENFFPRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.29178
PSA	41.61
MR	28.204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.67262
PM7_Total_Energy_ev	-1238.82373
PM7_Electronic_Energy_ev	-5130.38741
PM7_Dipole_Debye	8.41136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	145.74
PM7_COSMO_Volue_cubic_ang	134.71
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	9.915
PM7_Global_Hardness_ev	4.9575
PM7_Global_Softness_ev	0.20171457387796268
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.239375
PM7_Electrophilicity_ev	2.6775850983358547
OPENEYE_Name	1-methylimidazole-4-carbonitrile
SMILES	C(#N)c1cn(cn1)C
Canonical_SMILES	Cn1cc(nc1)C#N
InChI	1/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3
InChI_3D	1S/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3
AuxInfo	1/0/N:5,1,2,3,4,6,7,8/rA:13nCCCCCNNNHHHHH/rB:;;s1d2;;t1;d3s4;s2s3s5;s2;s3;s5;s5;s5;/rC:-.2824,-1.7601,0;;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;
Duplicates	ChEBI194871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194871.sdf