CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29798_s0_t0 (8802)

Formula H₂N₂O₂

MW 62.03

InChIKey GMJRXQBVUOKFSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 6

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.68

logP -1.3796

PSA 66.27

MR 11.6409

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.15604

PM7_Total_Energy_ev -985.05857

PM7_Electronic_Energy_ev -2530.80285

PM7_Dipole_Debye 5.24708

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -2.225

PM7_COSMO_Area_square_ang 84.49

PM7_COSMO_Volue_cubic_ang 65.31

PM7_Electron_Affinity_ev 2.225

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -5.8985

PM7_Electronigativity_ev 5.8985

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 4.735579454198993

OPENEYE_Name nitroso(oxido)ammonium

SMILES N(=O)[NH2+][O-]

Canonical_SMILES O[NH2+]N=O

InChI 1/H2N2O2/c3-1-2-4/h1H2

InChI_3D 1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p+1

AuxInfo 1/0/N:2,1,3,4/CRV:1+1,3-1/rA:6nNN+O-OHH/rB:s1;s2;d1;s2;s2;/rC:;1,0,0;2,0,0;-.5,-.866,0;1,-.5,0;1,.5,0;

Duplicates ChEBI29798_s0_t0;ChEBI29798_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29798_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29798_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29798_s0_t0.sdf

Formula	H₂N₂O₂
MW	62.03
InChIKey	GMJRXQBVUOKFSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	6
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.68
logP	-1.3796
PSA	66.27
MR	11.6409
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.15604
PM7_Total_Energy_ev	-985.05857
PM7_Electronic_Energy_ev	-2530.80285
PM7_Dipole_Debye	5.24708
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-2.225
PM7_COSMO_Area_square_ang	84.49
PM7_COSMO_Volue_cubic_ang	65.31
PM7_Electron_Affinity_ev	2.225
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-5.8985
PM7_Electronigativity_ev	5.8985
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	4.735579454198993
OPENEYE_Name	nitroso(oxido)ammonium
SMILES	N(=O)[NH2+][O-]
Canonical_SMILES	O[NH2+]N=O
InChI	1/H2N2O2/c3-1-2-4/h1H2
InChI_3D	1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p+1
AuxInfo	1/0/N:2,1,3,4/CRV:1+1,3-1/rA:6nNN+O-OHH/rB:s1;s2;d1;s2;s2;/rC:;1,0,0;2,0,0;-.5,-.866,0;1,-.5,0;1,.5,0;
Duplicates	ChEBI29798_s0_t0;ChEBI29798_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29798_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29798_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29798_s0_t0.sdf