CompChem-Database: details for selected entry

DB00847_p0 (963)

FormulaC2H7NS
MW77.14
InChIKeyUFULAYFCSOUIOV-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms11
Number_Heavy_Atoms4
Number_Rings0
Number_Bonds10
Rotat_Bonds2
Unbranched_Chain4
Chiral_Centers0
ONatoms1
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors3
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP-0.26
logP0.5752
PSA64.82
MR22.3644
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol0.96674
PM7_Total_Energy_ev-703.06983
PM7_Electronic_Energy_ev-2385.50483
PM7_Dipole_Debye1.64071
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.966
PM7_LUMO_Energy_ev-0.416
PM7_COSMO_Area_square_ang116.9
PM7_COSMO_Volue_cubic_ang102.65
PM7_Electron_Affinity_ev0.416
PM7_Ionization_Energy_ev8.966
PM7_Energy_Gap_ev8.55
PM7_Global_Hardness_ev4.275
PM7_Global_Softness_ev0.23391812865497075
PM7_Chemical_Potential_ev-4.691
PM7_Electronigativity_ev4.691
PM7_Back_Donation_Energy_ev-1.06875
PM7_Electrophilicity_ev2.573740467836257
OPENEYE_Name2-aminoethanethiol
SMILESC(CS)N
Canonical_SMILESNCCS
InChI1/C2H7NS/c3-1-2-4/h4H,1-3H2
InChI_3D1S/C2H7NS/c3-1-2-4/h4H,1-3H2
AuxInfo1/0/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;
DuplicatesDB00847_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