CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39324 (12710)

Formula C₂H₂N₄

MW 82.06

InChIKey ZFXBERJDEUDDMX-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 -0.67

logP -0.7334

PSA 51.56

MR 17.622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.94957

PM7_Total_Energy_ev -1015.22649

PM7_Electronic_Energy_ev -3501.84079

PM7_Dipole_Debye 2.67415

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.505

PM7_LUMO_Energy_ev -1.93

PM7_COSMO_Area_square_ang 103.08

PM7_COSMO_Volue_cubic_ang 89.27

PM7_Electron_Affinity_ev 1.93

PM7_Ionization_Energy_ev 11.505

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -6.7175

PM7_Electronigativity_ev 6.7175

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 4.712773498694517

OPENEYE_Name 1,2,3,5-tetrazine

SMILES c1ncnnn1

Canonical_SMILES c1ncnnn1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:8nCCNNNNHH/rB:;d1s2;s1;d2;d4s5;s1;s2;/rC:-.8675,-.5077,0;.8675,-.5077,0;;-.8675,-1.5129,0;.8675,-1.5129,0;0,-2.0104,0;-1.3012,-.259,0;1.3012,-.259,0;

Duplicates ChEBI39324

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39324.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39324.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39324.sdf

Formula	C₂H₂N₄
MW	82.06
InChIKey	ZFXBERJDEUDDMX-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	-0.67
logP	-0.7334
PSA	51.56
MR	17.622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.94957
PM7_Total_Energy_ev	-1015.22649
PM7_Electronic_Energy_ev	-3501.84079
PM7_Dipole_Debye	2.67415
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.505
PM7_LUMO_Energy_ev	-1.93
PM7_COSMO_Area_square_ang	103.08
PM7_COSMO_Volue_cubic_ang	89.27
PM7_Electron_Affinity_ev	1.93
PM7_Ionization_Energy_ev	11.505
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-6.7175
PM7_Electronigativity_ev	6.7175
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	4.712773498694517
OPENEYE_Name	1,2,3,5-tetrazine
SMILES	c1ncnnn1
Canonical_SMILES	c1ncnnn1
InChI	1/C2H2N4/c1-3-2-5-6-4-1/h1-2H
InChI_3D	1S/C2H2N4/c1-3-2-5-6-4-1/h1-2H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:8nCCNNNNHH/rB:;d1s2;s1;d2;d4s5;s1;s2;/rC:-.8675,-.5077,0;.8675,-.5077,0;;-.8675,-1.5129,0;.8675,-1.5129,0;0,-2.0104,0;-1.3012,-.259,0;1.3012,-.259,0;
Duplicates	ChEBI39324
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39324.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39324.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39324.sdf