C10H14N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1OGQ
FormulaC10H14N2O6
IUPAC InChI Key
OYEKBFDGDPUIGZ-FSPLSTOPSA-N
IUPAC InChI
InChI=1S/C10H16N2O6/c1-5(11-6(2)13)9(16)12-7(10(17)18)3-4-8(14)15/h5,7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)(H,17,18)/t5-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C)C
Number of atoms32
Net Charge-2
Forcefieldmultiple
Molecule ID1159434
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 17:39:57 (hh:mm:ss)

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