C16H31N2O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LENK
FormulaC16H31N2O9
IUPAC InChI Key
CKKIQOZIJBKYGP-APXZEHFGSA-N
IUPAC InChI
InChI=1S/C16H31N2O9/c1-6-8(4-19)25-15(10(17)12(6)22)27-14-9(5-20)26-16(24-3)11(13(14)23)18-7(2)21/h6,8-16,19-20,22-23H,4-5H2,1-3,17H3,(H,18,21)/t6-,8-,9-,10-,11-,12+,13-,14-,15+,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3])O)C)O)NC(=O)C
Number of atoms58
Net Charge1
Forcefieldmultiple
Molecule ID364604
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 Time0:08:22 (hh:mm:ss)

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