| Formula | H3O |
| MW | 19.02 |
| InChIKey | XLYOFNOQVPJJNP-GYOADVDUNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 1 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.13 |
| logP | 0.2187 |
| PSA | 9.23 |
| MR | 4.0225 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 148.58438 |
| PM7_Total_Energy_ev | -327.05888 |
| PM7_Electronic_Energy_ev | -552.26953 |
| PM7_Dipole_Debye | 2.00338 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -22.916 |
| PM7_LUMO_Energy_ev | -6.732 |
| PM7_COSMO_Area_square_ang | 46.02 |
| PM7_COSMO_Volue_cubic_ang | 27.73 |
| PM7_Electron_Affinity_ev | 6.732 |
| PM7_Ionization_Energy_ev | 22.916 |
| PM7_Energy_Gap_ev | 16.184 |
| PM7_Global_Hardness_ev | 8.092 |
| PM7_Global_Softness_ev | 0.12357884330202669 |
| PM7_Chemical_Potential_ev | -14.824 |
| PM7_Electronigativity_ev | 14.824 |
| PM7_Back_Donation_Energy_ev | -2.023 |
| PM7_Electrophilicity_ev | 13.578285714285714 |
| OPENEYE_Name | oxonium |
| SMILES | [OH3+] |
| Canonical_SMILES | [OH3] |
| InChI | 1/H2O/h1H2/p+1/fH3O/h1H/q+1 |
| InChI_3D | 1S/H3O/h1H3 |
| AuxInfo | 1/1/N:1/F:m/rA:4nO+HHH/rB:s1;s1;s1;/rC:;.5,0,0;-.25,-.433,0;-.25,.433,0; |
| Duplicates | ChEBI29412_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29412_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29412_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29412_p0.sdf |