C14H16N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MBGO
FormulaC14H16N2O4
IUPAC InChI Key
SITVZVCSOXJWFV-QWRGUYRKSA-N
IUPAC InChI
InChI=1S/C14H16N2O4/c1-20-12(17)8-11-14(19)15-10(13(18)16-11)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,19)(H,16,18)/t10-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)C[C@@H]1NC(=O)[C@@H](NC1=O)Cc1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358482
ChEMBL ID 188761
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 Time23:43:00 (hh:mm:ss)

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Calculated Solvation Free Energy

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