C15H25NO5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q8E4
FormulaC15H25NO5S
IUPAC InChI Key
PEOKHGJBAODRCR-DEISKOBYSA-N
IUPAC InChI
InChI=1S/C15H25NO5S/c1-3-4-5-6-10(7-12(17)18)21-15-13(19)11(8-16)14(22)9(2)20-15/h9-11,13-15,19,22H,3-7H2,1-2H3,(H,17,18)/t9-,10-,11+,13+,14-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@H](O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)C#N)S)CC(=O)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID613138
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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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 Time1:51:28 (hh:mm:ss)

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