Formula | C2H7NS |
MW | 77.14 |
InChIKey | UFULAYFCSOUIOV-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 11 |
Number_Heavy_Atoms | 4 |
Number_Rings | 0 |
Number_Bonds | 10 |
Rotat_Bonds | 2 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 1 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 1 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.26 |
logP | 0.5752 |
PSA | 64.82 |
MR | 22.3644 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 0.96674 |
PM7_Total_Energy_ev | -703.06983 |
PM7_Electronic_Energy_ev | -2385.50483 |
PM7_Dipole_Debye | 1.64071 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.966 |
PM7_LUMO_Energy_ev | -0.416 |
PM7_COSMO_Area_square_ang | 116.9 |
PM7_COSMO_Volue_cubic_ang | 102.65 |
PM7_Electron_Affinity_ev | 0.416 |
PM7_Ionization_Energy_ev | 8.966 |
PM7_Energy_Gap_ev | 8.55 |
PM7_Global_Hardness_ev | 4.275 |
PM7_Global_Softness_ev | 0.23391812865497075 |
PM7_Chemical_Potential_ev | -4.691 |
PM7_Electronigativity_ev | 4.691 |
PM7_Back_Donation_Energy_ev | -1.06875 |
PM7_Electrophilicity_ev | 2.573740467836257 |
OPENEYE_Name | 2-aminoethanethiol |
SMILES | C(CS)N |
Canonical_SMILES | NCCS |
InChI | 1/C2H7NS/c3-1-2-4/h4H,1-3H2 |
InChI_3D | 1S/C2H7NS/c3-1-2-4/h4H,1-3H2 |
AuxInfo | 1/0/N:1,2,3,4/rA:11nCCNSHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;2.25,.433,0; |
Duplicates | DB00847_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00847_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00847_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00847_p0.sdf |