C11H13NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)94ZM
FormulaC11H13NO5
IUPAC InChI Key
PDHXTGGJWYZGIM-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C11H14NO5/c12-6-10(14)17-9(11(15)16)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6H2,12H3,(H,15,16)/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CC(=O)O[C@H](C(=O)[O-])Cc1ccc(cc1)O
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID2051265
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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Topology History

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 (ωB97X/6-31G*) DFT (ωB97X/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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time6 days, 16:36:29 (hh:mm:ss)

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Calculated Solvation Free Energy

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