C20H18O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q039
FormulaC20H18O7
IUPAC InChI Key
CAQZFLPWHBKTTR-WNISUXOKSA-N
IUPAC InChI
InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1
IUPAC Name
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-ol
Common Name
Canonical SMILES (Daylight)
O[C@]12CO[C@@H]([C@H]1CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID569439
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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Topology History

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 Time9:49:42 (hh:mm:ss)

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