CompChem-Database: details for selected entry

DB15906 (12650)

FormulaC2H2
MW26.04
InChIKeyHSFWRNGVRCDJHI-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms4
Number_Heavy_Atoms2
Number_Rings0
Number_Bonds3
Rotat_Bonds0
Unbranched_Chain2
Chiral_Centers0
ONatoms0
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors0
Lipinski_HB_Donors0
Lipinski_HB_Acceptors0
Lipinski_Violations0
XLogP30
XLogP0.39
logP0.2494
PSA0
MR9.89
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol58.04411
PM7_Total_Energy_ev-270.86369
PM7_Electronic_Energy_ev-557.22466
PM7_Dipole_Debye0.00071
PM7_Point_GroupD*h
PM7_HOMO_Energy_ev-11.614
PM7_LUMO_Energy_ev1.614
PM7_COSMO_Area_square_ang66.94
PM7_COSMO_Volue_cubic_ang49.35
PM7_Electron_Affinity_ev-1.614
PM7_Ionization_Energy_ev11.614
PM7_Energy_Gap_ev13.228
PM7_Global_Hardness_ev6.614
PM7_Global_Softness_ev0.15119443604475355
PM7_Chemical_Potential_ev-5
PM7_Electronigativity_ev5
PM7_Back_Donation_Energy_ev-1.6535
PM7_Electrophilicity_ev1.8899304505594194
OPENEYE_Nameacetylene
SMILESC#C
Canonical_SMILESC#C
InChI1/C2H2/c1-2/h1-2H
InChI_3D1S/C2H2/c1-2/h1-2H
AuxInfo1/0/N:1,2/E:(1,2)/rA:4nCCHH/rB:t1;s1;s2;/rC:;1,0,0;-.5,0,0;1.5,0,0;
DuplicatesDB15906
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15906.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15906.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15906.sdf