CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29803_t0 (8806)

Formula N₂O₄

MW 92.01

InChIKey WFPZPJSADLPSON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP 0.284

PSA 99.32

MR 15.163

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.62327

PM7_Total_Energy_ev -1546.48637

PM7_Electronic_Energy_ev -4553.21264

PM7_Dipole_Debye 0.00036

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -11.422

PM7_LUMO_Energy_ev -2.729

PM7_COSMO_Area_square_ang 100.73

PM7_COSMO_Volue_cubic_ang 82.34

PM7_Electron_Affinity_ev 2.729

PM7_Ionization_Energy_ev 11.422

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -7.0755

PM7_Electronigativity_ev 7.0755

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 5.758967013689175

OPENEYE_Name BLAH

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

Canonical_SMILES O[N](=O)[N](=O)O

InChI 1/N2O4/c3-1(4)2(5)6

InChI_3D 1S/H2N2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

AuxInfo 1/0/N:1,2,3,5,4,6/E:(1,2)(3,4,5,6)/CRV:1.5,2.5/rA:6nN+N+O-O-OO/rB:s1;s1;s2;d1;d2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;

Duplicates ChEBI29803_t0;ChEBI29803_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29803_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29803_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29803_t0.sdf

Formula	N₂O₄
MW	92.01
InChIKey	WFPZPJSADLPSON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	0.284
PSA	99.32
MR	15.163
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.62327
PM7_Total_Energy_ev	-1546.48637
PM7_Electronic_Energy_ev	-4553.21264
PM7_Dipole_Debye	0.00036
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-11.422
PM7_LUMO_Energy_ev	-2.729
PM7_COSMO_Area_square_ang	100.73
PM7_COSMO_Volue_cubic_ang	82.34
PM7_Electron_Affinity_ev	2.729
PM7_Ionization_Energy_ev	11.422
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-7.0755
PM7_Electronigativity_ev	7.0755
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	5.758967013689175
OPENEYE_Name	BLAH
SMILES	[N+](=O)([N+](=O)[O-])[O-]
Canonical_SMILES	O[N](=O)[N](=O)O
InChI	1/N2O4/c3-1(4)2(5)6
InChI_3D	1S/H2N2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
AuxInfo	1/0/N:1,2,3,5,4,6/E:(1,2)(3,4,5,6)/CRV:1.5,2.5/rA:6nN+N+O-O-OO/rB:s1;s1;s2;d1;d2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;
Duplicates	ChEBI29803_t0;ChEBI29803_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29803_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29803_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29803_t0.sdf