CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30953 (9006)

Formula C₄H₄N₂

MW 80.09

InChIKey KYQCOXFCLRTKLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 0

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

logP 0.4766

PSA 25.78

MR 22.032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.87916

PM7_Total_Energy_ev -916.87482

PM7_Electronic_Energy_ev -3367.04215

PM7_Dipole_Debye 0.00182

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -10.479

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 111.55

PM7_COSMO_Volue_cubic_ang 98.92

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 10.479

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -5.624

PM7_Electronigativity_ev 5.624

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 3.2574022657054584

OPENEYE_Name pyrazine

SMILES c1cnccn1

Canonical_SMILES n1ccncc1

InChI 1/C4H4N2/c1-2-6-4-3-5-1/h1-4H

InChI_3D 1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/rA:10nCCCCNNHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s3;s4;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.1685,1.2538,0;

Duplicates ChEBI30953

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30953.sdf

Formula	C₄H₄N₂
MW	80.09
InChIKey	KYQCOXFCLRTKLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	0
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
logP	0.4766
PSA	25.78
MR	22.032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.87916
PM7_Total_Energy_ev	-916.87482
PM7_Electronic_Energy_ev	-3367.04215
PM7_Dipole_Debye	0.00182
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-10.479
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	111.55
PM7_COSMO_Volue_cubic_ang	98.92
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	10.479
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-5.624
PM7_Electronigativity_ev	5.624
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	3.2574022657054584
OPENEYE_Name	pyrazine
SMILES	c1cnccn1
Canonical_SMILES	n1ccncc1
InChI	1/C4H4N2/c1-2-6-4-3-5-1/h1-4H
InChI_3D	1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/rA:10nCCCCNNHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s3;s4;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.1685,1.2538,0;
Duplicates	ChEBI30953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30953.sdf