CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47869 (13848)

Formula C₂H₂O₂S

MW 90.1

InChIKey CWERGRDVMFNCDR-PHHFKCLWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 3

Unbranched_Chain 2

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 0.17

logP 0.0008

PSA 76.1

MR 21.4288

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.67166

PM7_Total_Energy_ev -1039.63981

PM7_Electronic_Energy_ev -2910.80452

PM7_Dipole_Debye 3.34204

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 0.918

PM7_LUMO_Energy_ev 9.76

PM7_COSMO_Area_square_ang 115.47

PM7_COSMO_Volue_cubic_ang 101.61

PM7_Electron_Affinity_ev -9.76

PM7_Ionization_Energy_ev -0.918

PM7_Energy_Gap_ev 8.842

PM7_Global_Hardness_ev 4.421

PM7_Global_Softness_ev 0.2261931689662972

PM7_Chemical_Potential_ev 5.339

PM7_Electronigativity_ev -5.339

PM7_Back_Donation_Energy_ev -1.10525

PM7_Electrophilicity_ev 3.223809206061977

OPENEYE_Name 2-sulfidoacetate

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

Canonical_SMILES OC(=O)CS

InChI 1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2/fC2H2O2S/h5h/q-2

InChI_3D 1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

AuxInfo 1/1/N:2,1,3,4,5/E:(3,4)/F:m/E:m/rA:7nCCO-OS-HH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;

Duplicates ChEBI47869

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47869.sdf

Formula	C₂H₂O₂S
MW	90.1
InChIKey	CWERGRDVMFNCDR-PHHFKCLWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	3
Unbranched_Chain	2
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	0.17
logP	0.0008
PSA	76.1
MR	21.4288
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.67166
PM7_Total_Energy_ev	-1039.63981
PM7_Electronic_Energy_ev	-2910.80452
PM7_Dipole_Debye	3.34204
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	0.918
PM7_LUMO_Energy_ev	9.76
PM7_COSMO_Area_square_ang	115.47
PM7_COSMO_Volue_cubic_ang	101.61
PM7_Electron_Affinity_ev	-9.76
PM7_Ionization_Energy_ev	-0.918
PM7_Energy_Gap_ev	8.842
PM7_Global_Hardness_ev	4.421
PM7_Global_Softness_ev	0.2261931689662972
PM7_Chemical_Potential_ev	5.339
PM7_Electronigativity_ev	-5.339
PM7_Back_Donation_Energy_ev	-1.10525
PM7_Electrophilicity_ev	3.223809206061977
OPENEYE_Name	2-sulfidoacetate
SMILES	C(=O)(C[S-])[O-]
Canonical_SMILES	OC(=O)CS
InChI	1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2/fC2H2O2S/h5h/q-2
InChI_3D	1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
AuxInfo	1/1/N:2,1,3,4,5/E:(3,4)/F:m/E:m/rA:7nCCO-OS-HH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;
Duplicates	ChEBI47869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47869.sdf