CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39322 (12709)

Formula C₂H₂N₄

MW 82.06

InChIKey DPOPAJRDYZGTIR-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 -0.58

logP -0.7334

PSA 51.56

MR 17.622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.52975

PM7_Total_Energy_ev -1014.81088

PM7_Electronic_Energy_ev -3506.17054

PM7_Dipole_Debye 4.71244

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.244

PM7_LUMO_Energy_ev -1.975

PM7_COSMO_Area_square_ang 102.68

PM7_COSMO_Volue_cubic_ang 88.76

PM7_Electron_Affinity_ev 1.975

PM7_Ionization_Energy_ev 11.244

PM7_Energy_Gap_ev 9.269

PM7_Global_Hardness_ev 4.6345

PM7_Global_Softness_ev 0.21577300679684971

PM7_Chemical_Potential_ev -6.6095

PM7_Electronigativity_ev 6.6095

PM7_Back_Donation_Energy_ev -1.158625

PM7_Electrophilicity_ev 4.713074792318481

OPENEYE_Name tetrazine

SMILES c1cnnnn1

Canonical_SMILES c1cnnnn1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:8nCCNNNNHH/rB:d1;s1;s2;d3;d4s5;s1;s2;/rC:;0,1.0052,0;-.8675,-.4975,0;-.8675,1.5129,0;-1.735,0,0;-1.735,1.0052,0;.4326,-.2506,0;.4337,1.2539,0;

Duplicates ChEBI39322

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39322.sdf

Formula	C₂H₂N₄
MW	82.06
InChIKey	DPOPAJRDYZGTIR-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	-0.58
logP	-0.7334
PSA	51.56
MR	17.622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.52975
PM7_Total_Energy_ev	-1014.81088
PM7_Electronic_Energy_ev	-3506.17054
PM7_Dipole_Debye	4.71244
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.244
PM7_LUMO_Energy_ev	-1.975
PM7_COSMO_Area_square_ang	102.68
PM7_COSMO_Volue_cubic_ang	88.76
PM7_Electron_Affinity_ev	1.975
PM7_Ionization_Energy_ev	11.244
PM7_Energy_Gap_ev	9.269
PM7_Global_Hardness_ev	4.6345
PM7_Global_Softness_ev	0.21577300679684971
PM7_Chemical_Potential_ev	-6.6095
PM7_Electronigativity_ev	6.6095
PM7_Back_Donation_Energy_ev	-1.158625
PM7_Electrophilicity_ev	4.713074792318481
OPENEYE_Name	tetrazine
SMILES	c1cnnnn1
Canonical_SMILES	c1cnnnn1
InChI	1/C2H2N4/c1-2-4-6-5-3-1/h1-2H
InChI_3D	1S/C2H2N4/c1-2-4-6-5-3-1/h1-2H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:8nCCNNNNHH/rB:d1;s1;s2;d3;d4s5;s1;s2;/rC:;0,1.0052,0;-.8675,-.4975,0;-.8675,1.5129,0;-1.735,0,0;-1.735,1.0052,0;.4326,-.2506,0;.4337,1.2539,0;
Duplicates	ChEBI39322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39322.sdf