C8H16NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)VJAO
FormulaC8H16NO3
IUPAC InChI Key
XAAKJIIGPRHGEN-WCTZXXKLSA-N
IUPAC InChI
InChI=1S/C8H16NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-12H,1-4H2/t5-,6-,7-,8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1C[N@@H+]2[C@@H]([C@@H]1O)[C@H](O)CCC2
Number of atoms28
Net Charge1
Forcefieldmultiple
Molecule ID850649
PDB hetId SWA
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:

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

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:24:06 (hh:mm:ss)

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