C13H13NO7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)URRC
FormulaC13H13NO7
IUPAC InChI Key
PORIKHQMUILFLS-NWQNCHOTSA-N
IUPAC InChI
InChI=1S/C13H15NO7/c15-8(16)4-1-5(13(19)20)14-11(17)9-6-2-3-7(21-6)10(9)12(14)18/h5-7,9-10H,1-4H2,(H,15,16)(H,19,20)/t5-,6-,7+,9-,10+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2CC1)C(=O)O
Number of atoms34
Net Charge-2
Forcefieldmultiple
Molecule ID353899
ChEMBL ID 99719
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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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 Time21:58:28 (hh:mm:ss)

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