| Formula | Cl3OP |
| MW | 153.33 |
| InChIKey | XHXFXVLFKHQFAL-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.58 |
| logP | 2.8109 |
| PSA | 26.88 |
| MR | 25.1655 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -118.97089 |
| PM7_Total_Energy_ev | -1273.97439 |
| PM7_Electronic_Energy_ev | -3099.40896 |
| PM7_Dipole_Debye | 2.03685 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -11.064 |
| PM7_LUMO_Energy_ev | -1.629 |
| PM7_COSMO_Area_square_ang | 131.54 |
| PM7_COSMO_Volue_cubic_ang | 123.06 |
| PM7_Electron_Affinity_ev | 1.629 |
| PM7_Ionization_Energy_ev | 11.064 |
| PM7_Energy_Gap_ev | 9.435 |
| PM7_Global_Hardness_ev | 4.7175 |
| PM7_Global_Softness_ev | 0.21197668256491786 |
| PM7_Chemical_Potential_ev | -6.3465 |
| PM7_Electronigativity_ev | 6.3465 |
| PM7_Back_Donation_Energy_ev | -1.179375 |
| PM7_Electrophilicity_ev | 4.269005007949126 |
| OPENEYE_Name | phosphoryl trichloride |
| SMILES | O=P(Cl)(Cl)Cl |
| Canonical_SMILES | ClP(=O)(Cl)Cl |
| InChI | 1/Cl3OP/c1-5(2,3)4 |
| InChI_3D | 1S/Cl3OP/c1-5(2,3)4 |
| AuxInfo | 1/0/N:3,4,5,1,2/E:(1,2,3)/rA:5nOPClClCl/rB:d1;s2;s2;s2;/rC:;1,0,0;1,1,0;1,-1,0;2,0,0; |
| Duplicates | ChEBI30336 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30336.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30336.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30336.sdf |