| Formula | C2H7P |
| MW | 62.05 |
| InChIKey | YOTZYFSGUCFUKA-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 | 0.7 |
| logP | 0.9245 |
| PSA | 13.59 |
| MR | 20.043 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -11.57058 |
| PM7_Total_Energy_ev | -515.81805 |
| PM7_Electronic_Energy_ev | -1446.75321 |
| PM7_Dipole_Debye | 2.98684 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.851 |
| PM7_LUMO_Energy_ev | 0.54 |
| PM7_COSMO_Area_square_ang | 104.31 |
| PM7_COSMO_Volue_cubic_ang | 89.34 |
| PM7_Electron_Affinity_ev | -0.54 |
| PM7_Ionization_Energy_ev | 9.851 |
| PM7_Energy_Gap_ev | 10.391 |
| PM7_Global_Hardness_ev | 5.1955 |
| PM7_Global_Softness_ev | 0.192474256568184 |
| PM7_Chemical_Potential_ev | -4.6555 |
| PM7_Electronigativity_ev | 4.6555 |
| PM7_Back_Donation_Energy_ev | -1.298875 |
| PM7_Electrophilicity_ev | 2.0858127466076413 |
| OPENEYE_Name | dimethylphosphane |
| SMILES | CPC |
| Canonical_SMILES | CPC |
| InChI | 1/C2H7P/c1-3-2/h3H,1-2H3 |
| InChI_3D | 1S/C2H7P/c1-3-2/h3H,1-2H3 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:10nCCPHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;/rC:;-.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.433,1.25,0; |
| Duplicates | ChEBI35888 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35888.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35888.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35888.sdf |