C21H20O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0501
FormulaC21H20O8
IUPAC InChI Key
QWVHPXGLZWGAJS-ONUIULTDSA-N
IUPAC InChI
InChI=1S/C21H20O8/c1-27-15-7-10(3-4-11(15)22)19(26)17-13(24)8-14(25)18(17)20-21(29-20)6-5-12(23)16(9-21)28-2/h3-9,17-20,22,25-26H,1-2H3/t17-,18-,19-,20-,21+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=C[C@]2(C=CC1=O)O[C@@H]2[C@@H]1C(=CC(=O)[C@H]1[C@@H](c1ccc(c(c1)OC)O)O)O
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID859712
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 Time4:55:43 (hh:mm:ss)

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