| Formula | Cl2 |
| MW | 70.91 |
| InChIKey | KZBUYRJDOAKODT-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 | 1.71 |
| logP | 1.379 |
| PSA | 0 |
| MR | 11.706 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 5.22839 |
| PM7_Total_Energy_ev | -532.76964 |
| PM7_Electronic_Energy_ev | -834.54323 |
| PM7_Dipole_Debye | 0 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -11.418 |
| PM7_LUMO_Energy_ev | -2.324 |
| PM7_COSMO_Area_square_ang | 78 |
| PM7_COSMO_Volue_cubic_ang | 60.88 |
| PM7_Electron_Affinity_ev | 2.324 |
| PM7_Ionization_Energy_ev | 11.418 |
| PM7_Energy_Gap_ev | 9.094 |
| PM7_Global_Hardness_ev | 4.547 |
| PM7_Global_Softness_ev | 0.21992522542335605 |
| PM7_Chemical_Potential_ev | -6.871 |
| PM7_Electronigativity_ev | 6.871 |
| PM7_Back_Donation_Energy_ev | -1.13675 |
| PM7_Electrophilicity_ev | 5.191405432153068 |
| OPENEYE_Name | molecular chlorine |
| SMILES | ClCl |
| Canonical_SMILES | ClCl |
| InChI | 1/Cl2/c1-2 |
| InChI_3D | 1S/Cl2/c1-2 |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:2nClCl/rB:s1;/rC:;1,0,0; |
| Duplicates | DB11109 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11109.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11109.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11109.sdf |