C20H22O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)840M
FormulaC20H22O6
IUPAC InChI Key
MRAPDOUDLFGIQM-ICSRJNTNSA-N
IUPAC InChI
InChI=1S/C20H22O6/c1-11(2)9-16(22)24-10-12(3)18-20(26-18)17-14(23-4)7-5-13-6-8-15(21)25-19(13)17/h5-8,11,18,20H,3,9-10H2,1-2,4H3/t18-,20-/m0/s1
IUPAC Name
2-[(2S,3S)-3-(7-methoxy-2-oxochromen-8-yl)oxiran-2-yl]prop-2-enyl 3-methylbutanoate
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1[C@@H]1O[C@H]1C(=C)COC(=O)CC(C)C)oc(=O)cc2
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048690
ChEMBL ID 157854
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:

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

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time5:56:04 (hh:mm:ss)

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