CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39320 (12708)

Formula C₂H₂N₄

MW 82.06

InChIKey HTJMXYRLEDBSLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 8

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.7334

PSA 51.56

MR 17.622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.14553

PM7_Total_Energy_ev -1014.95772

PM7_Electronic_Energy_ev -3468.83229

PM7_Dipole_Debye 0.00105

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -11.159

PM7_LUMO_Energy_ev -2.343

PM7_COSMO_Area_square_ang 104.19

PM7_COSMO_Volue_cubic_ang 90.52

PM7_Electron_Affinity_ev 2.343

PM7_Ionization_Energy_ev 11.159

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -6.751

PM7_Electronigativity_ev 6.751

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 5.169691583484574

OPENEYE_Name 1,2,4,5-tetrazine

SMILES c1nncnn1

Canonical_SMILES n1ncnnc1

InChI 1/C2H2N4/c1-3-5-2-6-4-1/h1-2H

InChI_3D 1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/rA:8nCCNNNNHH/rB:;d1;s1;d2s3;s2d4;s1;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI39320

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39320.sdf

Formula	C₂H₂N₄
MW	82.06
InChIKey	HTJMXYRLEDBSLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	8
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.7334
PSA	51.56
MR	17.622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.14553
PM7_Total_Energy_ev	-1014.95772
PM7_Electronic_Energy_ev	-3468.83229
PM7_Dipole_Debye	0.00105
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-11.159
PM7_LUMO_Energy_ev	-2.343
PM7_COSMO_Area_square_ang	104.19
PM7_COSMO_Volue_cubic_ang	90.52
PM7_Electron_Affinity_ev	2.343
PM7_Ionization_Energy_ev	11.159
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-6.751
PM7_Electronigativity_ev	6.751
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	5.169691583484574
OPENEYE_Name	1,2,4,5-tetrazine
SMILES	c1nncnn1
Canonical_SMILES	n1ncnnc1
InChI	1/C2H2N4/c1-3-5-2-6-4-1/h1-2H
InChI_3D	1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/rA:8nCCNNNNHH/rB:;d1;s1;d2s3;s2d4;s1;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI39320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39320.sdf