CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38535_t0 (12369)

Formula C₂H₆N₂

MW 58.08

InChIKey SFYLHIMXJQGKGZ-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 0

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 0.6511

PSA 38.38

MR 18.1204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.71572

PM7_Total_Energy_ev -698.16454

PM7_Electronic_Energy_ev -2256.12753

PM7_Dipole_Debye 1.79712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 101.66

PM7_COSMO_Volue_cubic_ang 82.72

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 9.985

PM7_Global_Hardness_ev 4.9925

PM7_Global_Softness_ev 0.200300450676014

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -1.248125

PM7_Electrophilicity_ev 1.7653883074611918

OPENEYE_Name (1~{E})-acetaldehyde hydrazone

SMILES C(=NN)C

Canonical_SMILES C/C=N/N

InChI 1/C2H6N2/c1-2-4-3/h2H,3H2,1H3

InChI_3D 1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2+

AuxInfo 1/0/N:2,1,4,3/rA:10nCCNNHHHHHH/rB:s1;w1;s3;s1;s2;s2;s2;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.75,1.299,0;-1.75,.433,0;

Duplicates ChEBI38535_t0;ChEBI38536_t0;ChEBI38538_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t0.sdf

Formula	C₂H₆N₂
MW	58.08
InChIKey	SFYLHIMXJQGKGZ-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	0
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	0.6511
PSA	38.38
MR	18.1204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.71572
PM7_Total_Energy_ev	-698.16454
PM7_Electronic_Energy_ev	-2256.12753
PM7_Dipole_Debye	1.79712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	101.66
PM7_COSMO_Volue_cubic_ang	82.72
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	9.985
PM7_Global_Hardness_ev	4.9925
PM7_Global_Softness_ev	0.200300450676014
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-1.248125
PM7_Electrophilicity_ev	1.7653883074611918
OPENEYE_Name	(1~{E})-acetaldehyde hydrazone
SMILES	C(=NN)C
Canonical_SMILES	C/C=N/N
InChI	1/C2H6N2/c1-2-4-3/h2H,3H2,1H3
InChI_3D	1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2+
AuxInfo	1/0/N:2,1,4,3/rA:10nCCNNHHHHHH/rB:s1;w1;s3;s1;s2;s2;s2;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.75,1.299,0;-1.75,.433,0;
Duplicates	ChEBI38535_t0;ChEBI38536_t0;ChEBI38538_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38535_t0.sdf