C11H8Br2NO5SNa | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6JXC
FormulaC11H8Br2NO5SNa
IUPAC InChI Key
QONKXMHBVQMTDE-DLGLCQKISA-N
IUPAC InChI
InChI=1S/C11H10Br2NO5S.Na/c1-4(15)19-2-5-3-20-10-6(8(12)13)9(16)14(10)7(5)11(17)18;/h7,10H,2-3H2,1H3,(H,17,18);/t7?,10-;/m1./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)OCC1=C(C(=O)[O-])N2[C@H](SC1)C(=C(Br)Br)C2=O.[Na+]
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID156233
ChEMBL ID 7597
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 6:13:38 (hh:mm:ss)

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