| Formula | I2 |
| MW | 253.81 |
| InChIKey | PNDPGZBMCMUPRI-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 2 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 1 |
| 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 | 2.68 |
| logP | 1.7714 |
| PSA | 0 |
| MR | 28.04 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 13.62735 |
| PM7_Total_Energy_ev | -447.30834 |
| PM7_Electronic_Energy_ev | -671.54398 |
| PM7_Dipole_Debye | 0 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -9.081 |
| PM7_LUMO_Energy_ev | -1.478 |
| PM7_COSMO_Area_square_ang | 105.06 |
| PM7_COSMO_Volue_cubic_ang | 93.22 |
| PM7_Electron_Affinity_ev | 1.478 |
| PM7_Ionization_Energy_ev | 9.081 |
| PM7_Energy_Gap_ev | 7.603 |
| PM7_Global_Hardness_ev | 3.8015 |
| PM7_Global_Softness_ev | 0.2630540576088386 |
| PM7_Chemical_Potential_ev | -5.2795 |
| PM7_Electronigativity_ev | 5.2795 |
| PM7_Back_Donation_Energy_ev | -0.950375 |
| PM7_Electrophilicity_ev | 3.666068689990793 |
| OPENEYE_Name | molecular iodine |
| SMILES | II |
| Canonical_SMILES | II |
| InChI | 1/I2/c1-2 |
| InChI_3D | 1S/I2/c1-2 |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:2nII/rB:s1;/rC:;1,0,0; |
| Duplicates | DB05382 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05382.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05382.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05382.sdf |