| Formula | H2O3 |
| MW | 50.01 |
| InChIKey | JSPLKZUTYZBBKA-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.81 |
| logP | -0.051 |
| PSA | 49.69 |
| MR | 6.3426 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -14.80805 |
| PM7_Total_Energy_ev | -907.84174 |
| PM7_Electronic_Energy_ev | -2009.28988 |
| PM7_Dipole_Debye | 0.01056 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -11.055 |
| PM7_LUMO_Energy_ev | -0.098 |
| PM7_COSMO_Area_square_ang | 71.41 |
| PM7_COSMO_Volue_cubic_ang | 51.63 |
| PM7_Electron_Affinity_ev | 0.098 |
| PM7_Ionization_Energy_ev | 11.055 |
| PM7_Energy_Gap_ev | 10.957 |
| PM7_Global_Hardness_ev | 5.4785 |
| PM7_Global_Softness_ev | 0.18253171488546135 |
| PM7_Chemical_Potential_ev | -5.5765 |
| PM7_Electronigativity_ev | 5.5765 |
| PM7_Back_Donation_Energy_ev | -1.369625 |
| PM7_Electrophilicity_ev | 2.83812651729488 |
| OPENEYE_Name | BLAH |
| SMILES | OOO |
| Canonical_SMILES | OOO |
| InChI | 1/H2O3/c1-3-2/h1-2H |
| InChI_3D | 1S/H2O3/c1-3-2/h1-2H |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:5nOOOHH/rB:;s1s2;s1;s2;/rC:;1.5,.866,0;1,0,0;-.25,-.433,0;2,.866,0; |
| Duplicates | DB12510_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12510_t1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12510_t1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12510_t1.sdf |