CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03517 (3797)

Formula C₃H₅O₂S

MW 105.13

InChIKey HGTBAIVLETUVCG-KFOLPBEONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.434

PSA 62.6

MR 25.8978

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.25986

PM7_Total_Energy_ev -1205.25573

PM7_Electronic_Energy_ev -4037.70802

PM7_Dipole_Debye 9.53955

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.633

PM7_LUMO_Energy_ev 3.899

PM7_COSMO_Area_square_ang 133.55

PM7_COSMO_Volue_cubic_ang 122.23

PM7_Electron_Affinity_ev -3.899

PM7_Ionization_Energy_ev 4.633

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -0.367

PM7_Electronigativity_ev 0.367

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 0.015786333802156587

OPENEYE_Name 2-methylsulfanylacetate

SMILES C(=O)(CSC)[O-]

Canonical_SMILES CSCC(=O)O

InChI 1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2S/q-1

InChI_3D 1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(4,5)/F:m/E:m/rA:11nCCCO-OSHHHHH/rB:;s1;s1;d1;s2s3;s2;s2;s2;s3;s3;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;

Duplicates DB03517

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03517.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03517.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03517.sdf

Formula	C₃H₅O₂S
MW	105.13
InChIKey	HGTBAIVLETUVCG-KFOLPBEONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.434
PSA	62.6
MR	25.8978
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.25986
PM7_Total_Energy_ev	-1205.25573
PM7_Electronic_Energy_ev	-4037.70802
PM7_Dipole_Debye	9.53955
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.633
PM7_LUMO_Energy_ev	3.899
PM7_COSMO_Area_square_ang	133.55
PM7_COSMO_Volue_cubic_ang	122.23
PM7_Electron_Affinity_ev	-3.899
PM7_Ionization_Energy_ev	4.633
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-0.367
PM7_Electronigativity_ev	0.367
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	0.015786333802156587
OPENEYE_Name	2-methylsulfanylacetate
SMILES	C(=O)(CSC)[O-]
Canonical_SMILES	CSCC(=O)O
InChI	1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2S/q-1
InChI_3D	1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(4,5)/F:m/E:m/rA:11nCCCO-OSHHHHH/rB:;s1;s1;d1;s2s3;s2;s2;s2;s3;s3;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;
Duplicates	DB03517
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03517.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03517.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03517.sdf