CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5587 (2373)

Formula H₂O₃S₂

MW 114.13

InChIKey DHCDFWKWKRSZHF-NYUAWSQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 6

Rotat_Bonds 2

Unbranched_Chain 1

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 -0.99

logP 0.7998

PSA 101.55

MR 20.5788

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.21682

PM7_Total_Energy_ev -1266.23047

PM7_Electronic_Energy_ev -3700.52044

PM7_Dipole_Debye 2.64187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev -2.071

PM7_COSMO_Area_square_ang 113.51

PM7_COSMO_Volue_cubic_ang 100.53

PM7_Electron_Affinity_ev 2.071

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -6.2165

PM7_Electronigativity_ev 6.2165

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 4.661062869376432

OPENEYE_Name sulfurothioic S-acid

SMILES O=S(=O)(O)S

Canonical_SMILES OS(=O)(=O)S

InChI 1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1,4H

InChI_3D 1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2,3)/F:3,1,2,4,5/E:(2,3)/CRV:5.6/rA:7nOOOSSHH/rB:;;;d1d2s3s4;s3;s4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;.567,1.25,0;1.433,-1.25,0;

Duplicates ChEBI5587

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5587.sdf

Formula	H₂O₃S₂
MW	114.13
InChIKey	DHCDFWKWKRSZHF-NYUAWSQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	6
Rotat_Bonds	2
Unbranched_Chain	1
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	-0.99
logP	0.7998
PSA	101.55
MR	20.5788
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.21682
PM7_Total_Energy_ev	-1266.23047
PM7_Electronic_Energy_ev	-3700.52044
PM7_Dipole_Debye	2.64187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	-2.071
PM7_COSMO_Area_square_ang	113.51
PM7_COSMO_Volue_cubic_ang	100.53
PM7_Electron_Affinity_ev	2.071
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-6.2165
PM7_Electronigativity_ev	6.2165
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	4.661062869376432
OPENEYE_Name	sulfurothioic S-acid
SMILES	O=S(=O)(O)S
Canonical_SMILES	OS(=O)(=O)S
InChI	1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1,4H
InChI_3D	1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2,3)/F:3,1,2,4,5/E:(2,3)/CRV:5.6/rA:7nOOOSSHH/rB:;;;d1d2s3s4;s3;s4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;.567,1.25,0;1.433,-1.25,0;
Duplicates	ChEBI5587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5587.sdf