| Formula | O2 |
| MW | 32 |
| InChIKey | MYMOFIZGZYHOMD-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 2 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 1 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.34 |
| logP | 0.067 |
| PSA | 34.14 |
| MR | 6.734 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 32.73054 |
| PM7_Total_Energy_ev | -585.60864 |
| PM7_Electronic_Energy_ev | -928.17282 |
| PM7_Dipole_Debye | 0 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -9.676 |
| PM7_LUMO_Energy_ev | -1.595 |
| PM7_COSMO_Area_square_ang | 50.3 |
| PM7_COSMO_Volue_cubic_ang | 32.32 |
| PM7_Electron_Affinity_ev | 1.595 |
| PM7_Ionization_Energy_ev | 9.676 |
| PM7_Energy_Gap_ev | 8.081 |
| PM7_Global_Hardness_ev | 4.0405 |
| PM7_Global_Softness_ev | 0.24749412201460216 |
| PM7_Chemical_Potential_ev | -5.6355 |
| PM7_Electronigativity_ev | 5.6355 |
| PM7_Back_Donation_Energy_ev | -1.010125 |
| PM7_Electrophilicity_ev | 3.9300656168790993 |
| OPENEYE_Name | molecular oxygen |
| SMILES | O=O |
| Canonical_SMILES | O=O |
| InChI | 1/O2/c1-2 |
| InChI_3D | 1S/O2/c1-2 |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:2nOO/rB:d1;/rC:;1,0,0; |
| Duplicates | DB05389_m6;DB09140 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05389_m6.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05389_m6.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05389_m6.sdf |