Formula | C2H2 |
MW | 26.04 |
InChIKey | HSFWRNGVRCDJHI-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 4 |
Number_Heavy_Atoms | 2 |
Number_Rings | 0 |
Number_Bonds | 3 |
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 | 0.39 |
logP | 0.2494 |
PSA | 0 |
MR | 9.89 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 58.04411 |
PM7_Total_Energy_ev | -270.86369 |
PM7_Electronic_Energy_ev | -557.22466 |
PM7_Dipole_Debye | 0.00071 |
PM7_Point_Group | D*h |
PM7_HOMO_Energy_ev | -11.614 |
PM7_LUMO_Energy_ev | 1.614 |
PM7_COSMO_Area_square_ang | 66.94 |
PM7_COSMO_Volue_cubic_ang | 49.35 |
PM7_Electron_Affinity_ev | -1.614 |
PM7_Ionization_Energy_ev | 11.614 |
PM7_Energy_Gap_ev | 13.228 |
PM7_Global_Hardness_ev | 6.614 |
PM7_Global_Softness_ev | 0.15119443604475355 |
PM7_Chemical_Potential_ev | -5 |
PM7_Electronigativity_ev | 5 |
PM7_Back_Donation_Energy_ev | -1.6535 |
PM7_Electrophilicity_ev | 1.8899304505594194 |
OPENEYE_Name | acetylene |
SMILES | C#C |
Canonical_SMILES | C#C |
InChI | 1/C2H2/c1-2/h1-2H |
InChI_3D | 1S/C2H2/c1-2/h1-2H |
AuxInfo | 1/0/N:1,2/E:(1,2)/rA:4nCCHH/rB:t1;s1;s2;/rC:;1,0,0;-.5,0,0;1.5,0,0; |
Duplicates | DB15906 |
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 |