Protiofate | C12H16O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J5LD
FormulaC12H16O6S
IUPAC InChI Key
GUFHWUFYAOUKTI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3
IUPAC Name
Common NameProtiofate
Canonical SMILES (Daylight)
CCCOC(=O)c1sc(c(c1O)O)C(=O)OCCC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338063
ChemSpider ID15070001
ChEMBL ID 2105391
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 2:26:26 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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