CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31824_m2 (9815)

Formula C₂H₅O₃S₂

MW 141.18

InChIKey ZNEWHQLOPFWXOF-SZFBQNEVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 0.8848

PSA 101.55

MR 30.1928

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.4619

PM7_Total_Energy_ev -1554.74123

PM7_Electronic_Energy_ev -5749.34129

PM7_Dipole_Debye 7.49979

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.792

PM7_LUMO_Energy_ev 2.552

PM7_COSMO_Area_square_ang 147.16

PM7_COSMO_Volue_cubic_ang 140.17

PM7_Electron_Affinity_ev -2.552

PM7_Ionization_Energy_ev 5.792

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -1.62

PM7_Electronigativity_ev 1.62

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 0.3145254074784276

OPENEYE_Name 2-sulfanylethanesulfonate

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

Canonical_SMILES SCCS(=O)(=O)O

InChI 1/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1/fC2H5O3S2/q-1

InChI_3D 1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(3,4,5)/F:m/E:m/CRV:7.6/rA:12nCCO-OOSSHHHHH/rB:s1;;;;s1;s2s3d4d5;s1;s1;s2;s2;s6;/rC:;1,0,0;3,0,0;2,1,0;2,-1,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;

Duplicates ChEBI31824_m2;ChEBI58319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31824_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31824_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31824_m2.sdf

Formula	C₂H₅O₃S₂
MW	141.18
InChIKey	ZNEWHQLOPFWXOF-SZFBQNEVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	0.8848
PSA	101.55
MR	30.1928
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.4619
PM7_Total_Energy_ev	-1554.74123
PM7_Electronic_Energy_ev	-5749.34129
PM7_Dipole_Debye	7.49979
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.792
PM7_LUMO_Energy_ev	2.552
PM7_COSMO_Area_square_ang	147.16
PM7_COSMO_Volue_cubic_ang	140.17
PM7_Electron_Affinity_ev	-2.552
PM7_Ionization_Energy_ev	5.792
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-1.62
PM7_Electronigativity_ev	1.62
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	0.3145254074784276
OPENEYE_Name	2-sulfanylethanesulfonate
SMILES	C(CS(=O)(=O)[O-])S
Canonical_SMILES	SCCS(=O)(=O)O
InChI	1/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1/fC2H5O3S2/q-1
InChI_3D	1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(3,4,5)/F:m/E:m/CRV:7.6/rA:12nCCO-OOSSHHHHH/rB:s1;;;;s1;s2s3d4d5;s1;s1;s2;s2;s6;/rC:;1,0,0;3,0,0;2,1,0;2,-1,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;
Duplicates	ChEBI31824_m2;ChEBI58319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31824_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31824_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31824_m2.sdf