CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09110 (8757)

Formula C₂H₆O₃S₂

MW 142.19

InChIKey ZNEWHQLOPFWXOF-TULZNQERNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.8848

PSA 101.55

MR 30.1928

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.75774

PM7_Total_Energy_ev -1566.34483

PM7_Electronic_Energy_ev -5930.2478

PM7_Dipole_Debye 2.02802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 151.1

PM7_COSMO_Volue_cubic_ang 143.97

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.900576487501467

OPENEYE_Name 2-sulfanylethanesulfonic acid

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)/f/h3H

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:1,2,5,3,4,6,7/E:(4,5)/CRV:7.6/rA:13nCCOOOSSHHHHHH/rB:s1;;;;s1;s2d3d4s5;s1;s1;s2;s2;s5;s6;/rC:;1,0,0;2,1,0;2,-1,0;3,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;3.25,.433,0;-1.25,-.433,0;

Duplicates DB09110

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09110.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09110.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09110.sdf

Formula	C₂H₆O₃S₂
MW	142.19
InChIKey	ZNEWHQLOPFWXOF-TULZNQERNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.8848
PSA	101.55
MR	30.1928
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.75774
PM7_Total_Energy_ev	-1566.34483
PM7_Electronic_Energy_ev	-5930.2478
PM7_Dipole_Debye	2.02802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	151.1
PM7_COSMO_Volue_cubic_ang	143.97
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.900576487501467
OPENEYE_Name	2-sulfanylethanesulfonic acid
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)/f/h3H
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:1,2,5,3,4,6,7/E:(4,5)/CRV:7.6/rA:13nCCOOOSSHHHHHH/rB:s1;;;;s1;s2d3d4s5;s1;s1;s2;s2;s5;s6;/rC:;1,0,0;2,1,0;2,-1,0;3,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;3.25,.433,0;-1.25,-.433,0;
Duplicates	DB09110
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09110.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09110.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09110.sdf