C14H24N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6NK8
FormulaC14H24N2O4
IUPAC InChI Key
SYAITTSDRFPFEP-YNEHKIRRSA-N
IUPAC InChI
InChI=1S/C14H25N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6,10-13H,4-5,7H2,1-3,15H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(O[C@@H]1C[C@@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=[O-])O)CC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID302771
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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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:

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Data

Current Processing StateCompleted
Total Processing Time5:44:12 (hh:mm:ss)

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