(2S,3S,5R,6S)-5-Bromo-6-(2,5-dioxo-1-pyrrolidinyl)bicyclo[2.2.1]heptane-2,3-dicarboxylicacid | C13H14BrNO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)10OL
FormulaC13H14BrNO6
IUPAC InChI Key
DGUWCGCSFBDQTL-HQTRYBCRSA-N
IUPAC InChI
InChI=1S/C13H14BrNO6/c14-10-4-3-5(9(13(20)21)8(4)12(18)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2,(H,18,19)(H,20,21)/t4-,5+,8-,9+,10-,11+/m1/s1
IUPAC Name
Common Name(2S,3S,5R,6S)-5-Bromo-6-(2,5-dioxo-1-pyrrolidinyl)bicyclo[2.2.1]heptane-2,3-dicarboxylicacid
Canonical SMILES (Daylight)
OC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C[C@@H]1[C@@H]([C@@H]2Br)N1C(=O)CCC1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335748
ChemSpider ID231848
ChEMBL ID 1981568
Visibility Public
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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
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Data

Current Processing StateCompleted
Total Processing Time2 days, 18:26:23 (hh:mm:ss)

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