N-(2-Cyanophenyl)-2,3,4,5-tetrahydroxy-6-oxohexanamide | C13H14N2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZBRC
FormulaC13H14N2O6
IUPAC InChI Key
RBGCGCJZQWJJNF-USZNOCQGSA-N
IUPAC InChI
InChI=1S/C13H14N2O6/c14-5-7-3-1-2-4-8(7)15-13(21)12(20)11(19)10(18)9(17)6-16/h1-4,6,9-12,17-20H,(H,15,21)/t9-,10+,11-,12-/m0/s1
IUPAC Name
Common NameN-(2-Cyanophenyl)-2,3,4,5-tetrahydroxy-6-oxohexanamide
Canonical SMILES (Daylight)
O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)Nc1ccccc1C#N)O)O)O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335590
ChemSpider ID343275
ChEMBL ID 1977526
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 5:40:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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