| Formula | C2H7P |
| MW | 62.05 |
| InChIKey | JLHMVTORNNQCRM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 10 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 9 |
| 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 | 0.95 |
| logP | 0.8814 |
| PSA | 13.59 |
| MR | 20.381 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -5.87727 |
| PM7_Total_Energy_ev | -515.57323 |
| PM7_Electronic_Energy_ev | -1491.02711 |
| PM7_Dipole_Debye | 3.00218 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.481 |
| PM7_LUMO_Energy_ev | 0.319 |
| PM7_COSMO_Area_square_ang | 102.58 |
| PM7_COSMO_Volue_cubic_ang | 87.91 |
| PM7_Electron_Affinity_ev | -0.319 |
| PM7_Ionization_Energy_ev | 10.481 |
| PM7_Energy_Gap_ev | 10.8 |
| PM7_Global_Hardness_ev | 5.4 |
| PM7_Global_Softness_ev | 0.18518518518518517 |
| PM7_Chemical_Potential_ev | -5.081 |
| PM7_Electronigativity_ev | 5.081 |
| PM7_Back_Donation_Energy_ev | -1.35 |
| PM7_Electrophilicity_ev | 2.3904223148148147 |
| OPENEYE_Name | ethylphosphane |
| SMILES | CCP |
| Canonical_SMILES | CCP |
| InChI | 1/C2H7P/c1-2-3/h2-3H2,1H3 |
| InChI_3D | 1S/C2H7P/c1-2-3/h2-3H2,1H3 |
| AuxInfo | 1/0/N:1,2,3/rA:10nCCPHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s2;s3;s3;/rC:;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.433,2.25,0;.433,2.25,0; |
| Duplicates | ChEBI35889 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35889.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35889.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35889.sdf |