C14H17BrN2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MYP4
FormulaC14H17BrN2O6
IUPAC InChI Key
FYHUGDOHZFPYND-DLOVCJGASA-N
IUPAC InChI
InChI=1S/C14H17BrN2O6/c1-7(18)22-6-9-3-11(12(4-9)23-8(2)19)17-5-10(15)13(20)16-14(17)21/h5,9,11-12H,3-4,6H2,1-2H3,(H,16,20,21)/t9-,11-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@H]1C[C@H](C[C@@H]1n1cc(Br)c(=O)[nH]c1=O)COC(=O)C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164154
ChEMBL ID 42788
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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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 Time2:14:24 (hh:mm:ss)

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