| Formula | H2O2 |
| MW | 34.01 |
| InChIKey | MHAJPDPJQMAIIY-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.56 |
| logP | 0.0174 |
| PSA | 40.46 |
| MR | 5.2576 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -29.31997 |
| PM7_Total_Energy_ev | -614.95796 |
| PM7_Electronic_Energy_ev | -1142.44469 |
| PM7_Dipole_Debye | 1.28217 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -10.75 |
| PM7_LUMO_Energy_ev | 0.581 |
| PM7_COSMO_Area_square_ang | 57.51 |
| PM7_COSMO_Volue_cubic_ang | 38.42 |
| PM7_Electron_Affinity_ev | -0.581 |
| PM7_Ionization_Energy_ev | 10.75 |
| PM7_Energy_Gap_ev | 11.331 |
| PM7_Global_Hardness_ev | 5.6655 |
| PM7_Global_Softness_ev | 0.17650692789691996 |
| PM7_Chemical_Potential_ev | -5.0845 |
| PM7_Electronigativity_ev | 5.0845 |
| PM7_Back_Donation_Energy_ev | -1.416375 |
| PM7_Electrophilicity_ev | 2.2815409275439062 |
| OPENEYE_Name | hydrogen peroxide |
| SMILES | OO |
| Canonical_SMILES | OO |
| InChI | 1/H2O2/c1-2/h1-2H |
| InChI_3D | 1S/H2O2/c1-2/h1-2H |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:4nOOHH/rB:s1;s1;s2;/rC:;1,0,0;-.25,-.433,0;1.25,.433,0; |
| Duplicates | DB11091;DB11129_m2;DB11417_m3;DB13486_m2 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11091.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11091.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11091.sdf |