C18H22O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IE1W
FormulaC18H22O7
IUPAC InChI Key
JRESXRRJWODGGI-IJFZLPDQSA-N
IUPAC InChI
InChI=1S/C18H22O7/c1-8(19)25-14-6-10-12(7-18(14,2)23)16(21)11-4-9(24-3)5-13(20)15(11)17(10)22/h4-5,10,12,14,16,20-21,23H,6-7H2,1-3H3/t10-,12-,14+,16-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1[C@@H](C2=O)C[C@H]([C@@](C1)(C)O)OC(=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016795
ChEMBL ID 2011663
Visibility Public
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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 Time1:22:04 (hh:mm:ss)

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