C26H14O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S153
FormulaC26H14O9
IUPAC InChI Key
CKASYTQTNOSGTL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H14O9/c27-16-7-21-23(25(29)14(8-30-21)12-1-3-17-19(5-12)34-10-32-17)26-22(16)24(28)15(9-31-26)13-2-4-18-20(6-13)35-11-33-18/h1-9,27H,10-11H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cc2occ(c(=O)c2c2c1c(=O)c(co2)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID535763
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 Time2 days, 8:59:01 (hh:mm:ss)

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