| Formula | H2O2P |
| MW | 64.99 |
| InChIKey | ACVYVLVWPXVTIT-UIBAVSNENA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| 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 | -0.75 |
| logP | -0.35 |
| PSA | 47.11 |
| MR | 12.6153 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -154.00847 |
| PM7_Total_Energy_ev | -796.18149 |
| PM7_Electronic_Energy_ev | -1489.50042 |
| PM7_Dipole_Debye | 3.74951 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -4.542 |
| PM7_LUMO_Energy_ev | 6.533 |
| PM7_COSMO_Area_square_ang | 79.61 |
| PM7_COSMO_Volue_cubic_ang | 60.76 |
| PM7_Electron_Affinity_ev | -6.533 |
| PM7_Ionization_Energy_ev | 4.542 |
| PM7_Energy_Gap_ev | 11.075 |
| PM7_Global_Hardness_ev | 5.5375 |
| PM7_Global_Softness_ev | 0.18058690744920994 |
| PM7_Chemical_Potential_ev | 0.9955 |
| PM7_Electronigativity_ev | -0.9955 |
| PM7_Back_Donation_Energy_ev | -1.384375 |
| PM7_Electrophilicity_ev | 0.08948264108352144 |
| OPENEYE_Name | phosphinate |
| SMILES | [O-][PH2]=O |
| Canonical_SMILES | OP=O |
| InChI | 1/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1/fH2O2P/q-1 |
| InChI_3D | 1S/H3O2P/c1-3-2/h3H2,(H,1,2) |
| AuxInfo | 1/1/N:1,2,3/E:(1,2)/F:m/E:m/CRV:3.5/rA:5nO-OPHH/rB:;s1d2;s3;s3;/rC:;2,0,0;1,0,0;1,-.5,0;1,.5,0; |
| Duplicates | ChEBI29198;ChEBI37370 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29198.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29198.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29198.sdf |