| Formula | H4P2 |
| MW | 65.98 |
| InChIKey | VURFVHCLMJOLKN-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.92 |
| logP | 0.6516 |
| PSA | 27.18 |
| MR | 19.42 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 10.73437 |
| PM7_Total_Energy_ev | -404.48475 |
| PM7_Electronic_Energy_ev | -728.07396 |
| PM7_Dipole_Debye | 3.72072 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -11.734 |
| PM7_LUMO_Energy_ev | -1.503 |
| PM7_COSMO_Area_square_ang | 93.66 |
| PM7_COSMO_Volue_cubic_ang | 77.22 |
| PM7_Electron_Affinity_ev | 1.503 |
| PM7_Ionization_Energy_ev | 11.734 |
| PM7_Energy_Gap_ev | 10.231 |
| PM7_Global_Hardness_ev | 5.1155 |
| PM7_Global_Softness_ev | 0.19548431238393119 |
| PM7_Chemical_Potential_ev | -6.6185 |
| PM7_Electronigativity_ev | 6.6185 |
| PM7_Back_Donation_Energy_ev | -1.278875 |
| PM7_Electrophilicity_ev | 4.281550410517056 |
| OPENEYE_Name | phosphanylphosphane |
| SMILES | PP |
| Canonical_SMILES | PP |
| InChI | 1/H4P2/c1-2/h1-2H2 |
| InChI_3D | 1S/H4P2/c1-2/h1-2H2 |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:6nPPHHHH/rB:s1;s1;s1;s2;s2;/rC:;1,0,0;-.25,-.433,0;-.25,.433,0;1.25,.433,0;1.25,-.433,0; |
| Duplicates | ChEBI35880 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35880.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35880.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35880.sdf |