| Formula | H5P3 |
| MW | 97.96 |
| InChIKey | ITHPEWAHFNDNIO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| 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 | 1.44 |
| logP | 1.2451 |
| PSA | 40.77 |
| MR | 27.735 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 17.44701 |
| PM7_Total_Energy_ev | -593.33224 |
| PM7_Electronic_Energy_ev | -1219.04004 |
| PM7_Dipole_Debye | 2.44697 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.369 |
| PM7_LUMO_Energy_ev | -1.76 |
| PM7_COSMO_Area_square_ang | 121.11 |
| PM7_COSMO_Volue_cubic_ang | 109.22 |
| PM7_Electron_Affinity_ev | 1.76 |
| PM7_Ionization_Energy_ev | 10.369 |
| PM7_Energy_Gap_ev | 8.609 |
| PM7_Global_Hardness_ev | 4.3045 |
| PM7_Global_Softness_ev | 0.23231501916598907 |
| PM7_Chemical_Potential_ev | -6.0645 |
| PM7_Electronigativity_ev | 6.0645 |
| PM7_Back_Donation_Energy_ev | -1.076125 |
| PM7_Electrophilicity_ev | 4.272059501684284 |
| OPENEYE_Name | bis(phosphanyl)phosphane |
| SMILES | PPP |
| Canonical_SMILES | PPP |
| InChI | 1/H5P3/c1-3-2/h3H,1-2H2 |
| InChI_3D | 1S/H5P3/c1-3-2/h3H,1-2H2 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:8nPPPHHHHH/rB:;s1s2;s1;s1;s2;s2;s3;/rC:;1.5,.866,0;1,0,0;-.25,-.433,0;-.25,.433,0;1.25,1.299,0;2,.866,0;1.25,-.433,0; |
| Duplicates | ChEBI35893 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35893.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35893.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35893.sdf |