Formula | HI |
MW | 127.91 |
InChIKey | XMBWDFGMSWQBCA-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 2 |
Number_Heavy_Atoms | 1 |
Number_Rings | 0 |
Number_Bonds | 1 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
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 | 1.28 |
logP | 0.9982 |
PSA | 0 |
MR | 15.132 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -0.09027 |
PM7_Total_Energy_ev | -237.28367 |
PM7_Electronic_Energy_ev | -288.52503 |
PM7_Dipole_Debye | 2.2402 |
PM7_Point_Group | C*v |
PM7_HOMO_Energy_ev | -9.539 |
PM7_LUMO_Energy_ev | 1.942 |
PM7_COSMO_Area_square_ang | 69.43 |
PM7_COSMO_Volue_cubic_ang | 54.03 |
PM7_Electron_Affinity_ev | -1.942 |
PM7_Ionization_Energy_ev | 9.539 |
PM7_Energy_Gap_ev | 11.481 |
PM7_Global_Hardness_ev | 5.7405 |
PM7_Global_Softness_ev | 0.17420085358418255 |
PM7_Chemical_Potential_ev | -3.7985 |
PM7_Electronigativity_ev | 3.7985 |
PM7_Back_Donation_Energy_ev | -1.435125 |
PM7_Electrophilicity_ev | 1.2567374139883285 |
OPENEYE_Name | hydrogen iodide |
SMILES | I |
Canonical_SMILES | I |
InChI | 1/HI/h1H |
InChI_3D | 1S/HI/h1H |
AuxInfo | 1/0/N:1/rA:2nIH/rB:s1;/rC:;.5,0,0; |
Duplicates | DB15778 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15778.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15778.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15778.sdf |