Ethyl(3aS,9aR)-7-chloro-9-oxo-1,3a,9,9a-tetrahydrocyclopenta[b]chromene-3-carboxylate | C15H13ClO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IQ04
FormulaC15H13ClO4
IUPAC InChI Key
DMIKYSWFHISWGS-XPTSAGLGSA-N
IUPAC InChI
InChI=1S/C15H13ClO4/c1-2-19-15(18)10-5-4-9-13(17)11-7-8(16)3-6-12(11)20-14(9)10/h3,5-7,9,14H,2,4H2,1H3/t9-,14-/m0/s1
IUPAC Name
Common NameEthyl(3aS,9aR)-7-chloro-9-oxo-1,3a,9,9a-tetrahydrocyclopenta[b]chromene-3-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)C1=CC[C@@H]2[C@@H]1Oc1ccc(cc1C2=O)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID254862
ChemSpider ID28506996
ChEMBL ID 2047787
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 Time34 days, 22:59:59 (hh:mm:ss)

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