CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38535_t1 (12370)

Formula C₂H₆N₂

MW 58.08

InChIKey YROOJACMQDRLHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 1.137

PSA 36.21

MR 16.4897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.04572

PM7_Total_Energy_ev -697.80582

PM7_Electronic_Energy_ev -2263.79566

PM7_Dipole_Debye 3.80174

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.53

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 101.64

PM7_COSMO_Volue_cubic_ang 85.05

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 10.53

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 2.6482919640308307

OPENEYE_Name ethyldiazene

SMILES C(C)N=N

Canonical_SMILES CCN=N

InChI 1/C2H6N2/c1-2-4-3/h3H,2H2,1H3

InChI_3D 1S/C2H6N2/c1-2-4-3/h3H,2H2,1H3/b4-3-

AuxInfo 1/0/N:2,1,4,3/rA:10nCCNNHHHHHH/rB:s1;s1;w3;s1;s1;s2;s2;s2;s4;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1.5,0,0;1,-.5,0;-2,-.866,0;

Duplicates ChEBI38535_t1;ChEBI38536_t1;ChEBI38538_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t1.sdf

Formula	C₂H₆N₂
MW	58.08
InChIKey	YROOJACMQDRLHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	1.137
PSA	36.21
MR	16.4897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.04572
PM7_Total_Energy_ev	-697.80582
PM7_Electronic_Energy_ev	-2263.79566
PM7_Dipole_Debye	3.80174
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.53
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	101.64
PM7_COSMO_Volue_cubic_ang	85.05
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	10.53
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	2.6482919640308307
OPENEYE_Name	ethyldiazene
SMILES	C(C)N=N
Canonical_SMILES	CCN=N
InChI	1/C2H6N2/c1-2-4-3/h3H,2H2,1H3
InChI_3D	1S/C2H6N2/c1-2-4-3/h3H,2H2,1H3/b4-3-
AuxInfo	1/0/N:2,1,4,3/rA:10nCCNNHHHHHH/rB:s1;s1;w3;s1;s1;s2;s2;s2;s4;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1.5,0,0;1,-.5,0;-2,-.866,0;
Duplicates	ChEBI38535_t1;ChEBI38536_t1;ChEBI38538_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t1.sdf