C14H17NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FK0M
FormulaC14H17NO4
IUPAC InChI Key
JYMSGNLAPWFUNO-GJEJFBSKSA-N
IUPAC InChI
InChI=1S/C14H17NO4/c1-3-6-9(4-2)11(12(16)14(18)19)15-13(17)10-7-5-8-10/h3-4,6-7,11-12,16H,1-2,5,8H2,(H,15,17)(H,18,19)/b9-6+/t11-,12+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C/C=C(/[C@@H]([C@H](C(=O)O)O)NC(=O)C1CCC1)\C=C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID232283
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 (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:

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

Current Processing StateCompleted
Total Processing Time2 days, 2:08:06 (hh:mm:ss)

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