CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24722_t0 (7466)

Formula CH₄N₂O₃

MW 92.05

InChIKey JEXGCOGOSZPCEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -0.477

PSA 81.92

MR 17.409

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.02199

PM7_Total_Energy_ev -1431.4026

PM7_Electronic_Energy_ev -4772.20562

PM7_Dipole_Debye 4.10951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.069

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 112.67

PM7_COSMO_Volue_cubic_ang 95.55

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 11.069

PM7_Energy_Gap_ev 10.516

PM7_Global_Hardness_ev 5.258

PM7_Global_Softness_ev 0.1901863826550019

PM7_Chemical_Potential_ev -5.811

PM7_Electronigativity_ev 5.811

PM7_Back_Donation_Energy_ev -1.3145

PM7_Electrophilicity_ev 3.211080353746672

OPENEYE_Name ~{N}-(hydroxymethyl)nitramide

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

Canonical_SMILES OCN[N](=O)O

InChI 1/CH4N2O3/c4-1-2-3(5)6/h2,4H,1H2

InChI_3D 1S/CH5N2O3/c4-1-2-3(5)6/h2,4H,1H2,(H,5,6)

AuxInfo 1/0/N:1,2,3,6,4,5/E:(5,6)/CRV:3.5/rA:10nCNN+O-OOHHHH/rB:s1;s2;s3;d3;s1;s1;s1;s2;s6;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-1,0,0;0,-.5,0;0,.5,0;1.25,-.433,0;-1.25,-.433,0;

Duplicates ChEBI24722_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24722_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24722_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24722_t0.sdf

Formula	CH₄N₂O₃
MW	92.05
InChIKey	JEXGCOGOSZPCEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-0.477
PSA	81.92
MR	17.409
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.02199
PM7_Total_Energy_ev	-1431.4026
PM7_Electronic_Energy_ev	-4772.20562
PM7_Dipole_Debye	4.10951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.069
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	112.67
PM7_COSMO_Volue_cubic_ang	95.55
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	11.069
PM7_Energy_Gap_ev	10.516
PM7_Global_Hardness_ev	5.258
PM7_Global_Softness_ev	0.1901863826550019
PM7_Chemical_Potential_ev	-5.811
PM7_Electronigativity_ev	5.811
PM7_Back_Donation_Energy_ev	-1.3145
PM7_Electrophilicity_ev	3.211080353746672
OPENEYE_Name	~{N}-(hydroxymethyl)nitramide
SMILES	C(N[N+](=O)[O-])O
Canonical_SMILES	OCN[N](=O)O
InChI	1/CH4N2O3/c4-1-2-3(5)6/h2,4H,1H2
InChI_3D	1S/CH5N2O3/c4-1-2-3(5)6/h2,4H,1H2,(H,5,6)
AuxInfo	1/0/N:1,2,3,6,4,5/E:(5,6)/CRV:3.5/rA:10nCNN+O-OOHHHH/rB:s1;s2;s3;d3;s1;s1;s1;s2;s6;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-1,0,0;0,-.5,0;0,.5,0;1.25,-.433,0;-1.25,-.433,0;
Duplicates	ChEBI24722_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24722_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24722_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24722_t0.sdf