CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27837 (7864)

Formula C₆H₄N₂

MW 104.11

InChIKey FFNVQNRYTPFDDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 0.95328

PSA 36.68

MR 28.952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.07334

PM7_Total_Energy_ev -1162.0886

PM7_Electronic_Energy_ev -4693.47138

PM7_Dipole_Debye 5.56916

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.819

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 140.91

PM7_COSMO_Volue_cubic_ang 131.02

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 10.819

PM7_Energy_Gap_ev 9.605

PM7_Global_Hardness_ev 4.8025

PM7_Global_Softness_ev 0.20822488287350338

PM7_Chemical_Potential_ev -6.0165

PM7_Electronigativity_ev 6.0165

PM7_Back_Donation_Energy_ev -1.200625

PM7_Electrophilicity_ev 3.768690499739719

OPENEYE_Name pyridine-2-carbonitrile

SMILES C(#N)c1ccccn1

Canonical_SMILES N#Cc1ccccn1

InChI 1/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H

InChI_3D 1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H

AuxInfo 1/0/N:2,3,4,5,1,6,7,8/rA:12nCCCCCCNNHHHH/rB:;d2;s2;s3;s1d4;t1;d5s6;s2;s3;s4;s5;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6025,2.4976,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI27837

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27837.sdf

Formula	C₆H₄N₂
MW	104.11
InChIKey	FFNVQNRYTPFDDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	0.95328
PSA	36.68
MR	28.952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.07334
PM7_Total_Energy_ev	-1162.0886
PM7_Electronic_Energy_ev	-4693.47138
PM7_Dipole_Debye	5.56916
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.819
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	140.91
PM7_COSMO_Volue_cubic_ang	131.02
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	10.819
PM7_Energy_Gap_ev	9.605
PM7_Global_Hardness_ev	4.8025
PM7_Global_Softness_ev	0.20822488287350338
PM7_Chemical_Potential_ev	-6.0165
PM7_Electronigativity_ev	6.0165
PM7_Back_Donation_Energy_ev	-1.200625
PM7_Electrophilicity_ev	3.768690499739719
OPENEYE_Name	pyridine-2-carbonitrile
SMILES	C(#N)c1ccccn1
Canonical_SMILES	N#Cc1ccccn1
InChI	1/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H
InChI_3D	1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H
AuxInfo	1/0/N:2,3,4,5,1,6,7,8/rA:12nCCCCCCNNHHHH/rB:;d2;s2;s3;s1d4;t1;d5s6;s2;s3;s4;s5;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6025,2.4976,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI27837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27837.sdf