Diethyl(2S)-2-[(dimethoxyphosphorothioyl)sulfanyl]succinate | C10H19O6PS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EJE5
FormulaC10H19O6PS2
IUPAC InChI Key
BAWQEMJJFFRYAQ-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C10H21O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8,17-18H,5-7H2,1-4H3/t8-/m0/s1
IUPAC Name
Common NameDiethyl(2S)-2-[(dimethoxyphosphorothioyl)sulfanyl]succinate
Canonical SMILES (Daylight)
CCOC(=O)C[C@@H](C(=O)OCC)SP(OC)(OC)S
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID1262252
ChemSpider ID9068129
Clinial Phase (ChEMBL) 3
Visibility Public
Molecule Tags ATB3.0 validation ester SAMPL1 thiophosphate

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time8:48:04 (hh:mm:ss)

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