CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09499 (9008)

Formula H₂O₃S₂

MW 114.13

InChIKey DHCDFWKWKRSZHF-KRMADWITNA-N

Entry_Date 2023-09-01

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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.78

logP 1.195

PSA 98

MR 21.1261

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.77613

PM7_Total_Energy_ev -1265.86617

PM7_Electronic_Energy_ev -3736.56225

PM7_Dipole_Debye 3.20864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 112.4

PM7_COSMO_Volue_cubic_ang 100.03

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -5.5245

PM7_Electronigativity_ev 5.5245

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 3.5533939049947607

OPENEYE_Name sulfurothioic O-acid

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

Canonical_SMILES OS(=S)(=O)O

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

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:2,3,1,4,5/E:(1,2)/CRV:5.6/rA:7nOOOSSHH/rB:;;;d1s2s3d4;s2;s3;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;.567,1.25,0;1.433,-1.25,0;

Duplicates DB09499

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09499.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09499.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09499.sdf

Formula	H₂O₃S₂
MW	114.13
InChIKey	DHCDFWKWKRSZHF-KRMADWITNA-N
Entry_Date	2023-09-01
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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.78
logP	1.195
PSA	98
MR	21.1261
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.77613
PM7_Total_Energy_ev	-1265.86617
PM7_Electronic_Energy_ev	-3736.56225
PM7_Dipole_Debye	3.20864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	112.4
PM7_COSMO_Volue_cubic_ang	100.03
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-5.5245
PM7_Electronigativity_ev	5.5245
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	3.5533939049947607
OPENEYE_Name	sulfurothioic O-acid
SMILES	O=S(=S)(O)O
Canonical_SMILES	OS(=S)(=O)O
InChI	1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H
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:2,3,1,4,5/E:(1,2)/CRV:5.6/rA:7nOOOSSHH/rB:;;;d1s2s3d4;s2;s3;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;.567,1.25,0;1.433,-1.25,0;
Duplicates	DB09499
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09499.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09499.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09499.sdf