C24H18O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SE6E
FormulaC24H18O6
IUPAC InChI Key
BQCMJSOAYSMFJF-WMZOPIPTSA-N
IUPAC InChI
InChI=1S/C24H18O6/c25-15-8-6-14(7-9-15)18-11-17(26)23-20(29-18)12-19-22(24(23)28)16(10-21(27)30-19)13-4-2-1-3-5-13/h1-9,12,16,18,25,28H,10-11H2/t16-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1Oc2cc3O[C@@H](CC(=O)c3c(c2[C@@H](C1)c1ccccc1)O)c1ccc(cc1)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID569438
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time16:24:38 (hh:mm:ss)

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