C19H20O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZS64
FormulaC19H20O4
IUPAC InChI Key
DZQLZCHEALBORZ-GUDVDZBRSA-N
IUPAC InChI
InChI=1S/C19H20O4/c1-3-7-15(8-4-1)17-20-11-19(12-21-17)13-22-18(23-14-19)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-,19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O1C[C@]2(CO[C@@H]1c1ccccc1)CO[C@@H](OC2)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719557
ChEMBL ID 1332781
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:46:15 (hh:mm:ss)

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