CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29802_t0 (8805)

Formula N₂O₅

MW 108.01

InChIKey ZWWCURLKEXEFQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP 0.2156

PSA 108.55

MR 16.248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.02327

PM7_Total_Energy_ev -1840.62514

PM7_Electronic_Energy_ev -5984.696

PM7_Dipole_Debye 0.62698

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.418

PM7_LUMO_Energy_ev -2.425

PM7_COSMO_Area_square_ang 110.9

PM7_COSMO_Volue_cubic_ang 92.47

PM7_Electron_Affinity_ev 2.425

PM7_Ionization_Energy_ev 12.418

PM7_Energy_Gap_ev 9.993

PM7_Global_Hardness_ev 4.9965

PM7_Global_Softness_ev 0.20014009806864805

PM7_Chemical_Potential_ev -7.4215

PM7_Electronigativity_ev 7.4215

PM7_Back_Donation_Energy_ev -1.249125

PM7_Electrophilicity_ev 5.511724432102472

OPENEYE_Name nitro nitrate

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

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

InChI 1/N2O5/c3-1(4)7-2(5)6

InChI_3D 1S/H2N2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)

AuxInfo 1/0/N:1,2,3,5,4,6,7/E:(1,2)(3,4,5,6)/CRV:1.5,2.5/rA:7nN+N+O-O-OOO/rB:;s1;s2;d1;d2;s1s2;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,0,0;1,1.7321,0;-.5,.866,0;

Duplicates ChEBI29802_t0;ChEBI29802_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29802_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29802_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29802_t0.sdf

Formula	N₂O₅
MW	108.01
InChIKey	ZWWCURLKEXEFQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	0.2156
PSA	108.55
MR	16.248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.02327
PM7_Total_Energy_ev	-1840.62514
PM7_Electronic_Energy_ev	-5984.696
PM7_Dipole_Debye	0.62698
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.418
PM7_LUMO_Energy_ev	-2.425
PM7_COSMO_Area_square_ang	110.9
PM7_COSMO_Volue_cubic_ang	92.47
PM7_Electron_Affinity_ev	2.425
PM7_Ionization_Energy_ev	12.418
PM7_Energy_Gap_ev	9.993
PM7_Global_Hardness_ev	4.9965
PM7_Global_Softness_ev	0.20014009806864805
PM7_Chemical_Potential_ev	-7.4215
PM7_Electronigativity_ev	7.4215
PM7_Back_Donation_Energy_ev	-1.249125
PM7_Electrophilicity_ev	5.511724432102472
OPENEYE_Name	nitro nitrate
SMILES	[N+](=O)([O-])O[N+](=O)[O-]
Canonical_SMILES	O[N](=O)O[N](=O)O
InChI	1/N2O5/c3-1(4)7-2(5)6
InChI_3D	1S/H2N2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)
AuxInfo	1/0/N:1,2,3,5,4,6,7/E:(1,2)(3,4,5,6)/CRV:1.5,2.5/rA:7nN+N+O-O-OOO/rB:;s1;s2;d1;d2;s1s2;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,0,0;1,1.7321,0;-.5,.866,0;
Duplicates	ChEBI29802_t0;ChEBI29802_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29802_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29802_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29802_t0.sdf