C17H16O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LEO0
FormulaC17H16O8
IUPAC InChI Key
BKXWDIMPBHNMLN-MGBSGCIJSA-N
IUPAC InChI
InChI=1S/C17H16O8/c18-8-1-2-10(19)9(5-8)11(20)6-16-4-3-12-17(16,7-24-15(16)23)13(21)14(22)25-12/h1-2,5,12-13,18-19,21H,3-4,6-7H2/t12-,13-,16-,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@@H]2[C@@]3([C@H]1O)COC(=O)[C@]3(CC2)CC(=O)c1cc(O)ccc1O
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID613313
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 Time4:56:28 (hh:mm:ss)

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