C19H25NO14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LK9A
FormulaC19H25NO14
IUPAC InChI Key
SLODPKVDAXWJTG-PMHFDVLXSA-N
IUPAC InChI
InChI=1S/C19H25NO14/c21-5-10-13(24)16(27)19(7-22,33-10)34-18-15(26)14(25)12(23)11(32-18)6-31-17(28)8-1-3-9(4-2-8)20(29)30/h1-4,10-16,18,21-27H,5-7H2/t10-,11-,12+,13+,14-,15-,16+,18-,19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@@]([C@@H]([C@@H]1O)O)(CO)O[C@@H]1O[C@@H](COC(=O)c2ccc(cc2)N(=O)=O)[C@H]([C@@H]([C@@H]1O)O)O
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID35414
Visibility Public
Molecule Tags

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 Time0:13:16 (hh:mm:ss)

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