CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30066 (8837)

Formula C₂H₃O₂S

MW 91.1

InChIKey CWERGRDVMFNCDR-DAEFJLRLNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

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 -125.65636

PM7_Total_Energy_ev -1055.70089

PM7_Electronic_Energy_ev -3130.13168

PM7_Dipole_Debye 5.4616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.677

PM7_LUMO_Energy_ev 3.425

PM7_COSMO_Area_square_ang 113.13

PM7_COSMO_Volue_cubic_ang 100.22

PM7_Electron_Affinity_ev -3.425

PM7_Ionization_Energy_ev 4.677

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -0.626

PM7_Electronigativity_ev 0.626

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 0.04836781041718094

OPENEYE_Name 2-sulfanylacetate

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

Canonical_SMILES OC(=O)CS

InChI 1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1/fC2H3O2S/q-1

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:8nCCO-OSHHH/rB:s1;s1;d1;s2;s2;s2;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-2.1651,0;

Duplicates ChEBI30066;ChEBI86481_m2;ChEBI156555_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30066.sdf

Formula	C₂H₃O₂S
MW	91.1
InChIKey	CWERGRDVMFNCDR-DAEFJLRLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
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	-125.65636
PM7_Total_Energy_ev	-1055.70089
PM7_Electronic_Energy_ev	-3130.13168
PM7_Dipole_Debye	5.4616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.677
PM7_LUMO_Energy_ev	3.425
PM7_COSMO_Area_square_ang	113.13
PM7_COSMO_Volue_cubic_ang	100.22
PM7_Electron_Affinity_ev	-3.425
PM7_Ionization_Energy_ev	4.677
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-0.626
PM7_Electronigativity_ev	0.626
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	0.04836781041718094
OPENEYE_Name	2-sulfanylacetate
SMILES	C(=O)(CS)[O-]
Canonical_SMILES	OC(=O)CS
InChI	1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1/fC2H3O2S/q-1
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:8nCCO-OSHHH/rB:s1;s1;d1;s2;s2;s2;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-2.1651,0;
Duplicates	ChEBI30066;ChEBI86481_m2;ChEBI156555_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30066.sdf