CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38662 (12435)

Formula CH₄N₂O₂

MW 76.05

InChIKey OWIUPIRUAQMTTK-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 0.2189

PSA 75.35

MR 14.5909

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.86257

PM7_Total_Energy_ev -1139.57888

PM7_Electronic_Energy_ev -3545.99073

PM7_Dipole_Debye 0.7553

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.517

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 101.37

PM7_COSMO_Volue_cubic_ang 84.01

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 10.517

PM7_Energy_Gap_ev 10.962

PM7_Global_Hardness_ev 5.481

PM7_Global_Softness_ev 0.18244845831052728

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.37025

PM7_Electrophilicity_ev 2.313564677978471

OPENEYE_Name hydrazinecarboxylic acid

SMILES C(=O)(NN)O

Canonical_SMILES NNC(=O)O

InChI 1/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)/f/h4H

InChI_3D 1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(4,5)/F:1,2,3,5,4/rA:9nCNNOOHHHH/rB:;s1s2;d1;s1;s2;s2;s3;s5;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.5,-1.7321,0;-.25,-2.1651,0;-1,-.866,0;-.25,1.299,0;

Duplicates ChEBI38662

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38662.sdf

Formula	CH₄N₂O₂
MW	76.05
InChIKey	OWIUPIRUAQMTTK-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	0.2189
PSA	75.35
MR	14.5909
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.86257
PM7_Total_Energy_ev	-1139.57888
PM7_Electronic_Energy_ev	-3545.99073
PM7_Dipole_Debye	0.7553
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.517
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	101.37
PM7_COSMO_Volue_cubic_ang	84.01
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	10.517
PM7_Energy_Gap_ev	10.962
PM7_Global_Hardness_ev	5.481
PM7_Global_Softness_ev	0.18244845831052728
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.37025
PM7_Electrophilicity_ev	2.313564677978471
OPENEYE_Name	hydrazinecarboxylic acid
SMILES	C(=O)(NN)O
Canonical_SMILES	NNC(=O)O
InChI	1/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)/f/h4H
InChI_3D	1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(4,5)/F:1,2,3,5,4/rA:9nCNNOOHHHH/rB:;s1s2;d1;s1;s2;s2;s3;s5;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.5,-1.7321,0;-.25,-2.1651,0;-1,-.866,0;-.25,1.299,0;
Duplicates	ChEBI38662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38662.sdf