CompChem-Database: details for selected entry

DB15778 (12606)

FormulaHI
MW127.91
InChIKeyXMBWDFGMSWQBCA-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms2
Number_Heavy_Atoms1
Number_Rings0
Number_Bonds1
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms0
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors0
Lipinski_HB_Donors0
Lipinski_HB_Acceptors0
Lipinski_Violations0
XLogP30
XLogP1.28
logP0.9982
PSA0
MR15.132
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-0.09027
PM7_Total_Energy_ev-237.28367
PM7_Electronic_Energy_ev-288.52503
PM7_Dipole_Debye2.2402
PM7_Point_GroupC*v
PM7_HOMO_Energy_ev-9.539
PM7_LUMO_Energy_ev1.942
PM7_COSMO_Area_square_ang69.43
PM7_COSMO_Volue_cubic_ang54.03
PM7_Electron_Affinity_ev-1.942
PM7_Ionization_Energy_ev9.539
PM7_Energy_Gap_ev11.481
PM7_Global_Hardness_ev5.7405
PM7_Global_Softness_ev0.17420085358418255
PM7_Chemical_Potential_ev-3.7985
PM7_Electronigativity_ev3.7985
PM7_Back_Donation_Energy_ev-1.435125
PM7_Electrophilicity_ev1.2567374139883285
OPENEYE_Namehydrogen iodide
SMILESI
Canonical_SMILESI
InChI1/HI/h1H
InChI_3D1S/HI/h1H
AuxInfo1/0/N:1/rA:2nIH/rB:s1;/rC:;.5,0,0;
DuplicatesDB15778
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