C17H14O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VHAY
FormulaC17H14O5
IUPAC InChI Key
HIWRPYQCEDHZSU-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C17H14O5/c1-19-16-14-11(8-13-15(16)21-9-20-13)7-12(22-17(14)18)10-5-3-2-4-6-10/h2-6,8,12H,7,9H2,1H3/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c2C(=O)O[C@@H](Cc2cc2c1OCO2)c1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371192
ChEMBL ID 1099259
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 Time1 day, 17:46:04 (hh:mm:ss)

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