C19H16O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GAMV
FormulaC19H16O4
IUPAC InChI Key
LSCYDZJASSKSMJ-KUHUBIRLSA-N
IUPAC InChI
InChI=1S/C19H16O4/c1-19(21)11-14(12-7-3-2-4-8-12)16-17(23-19)13-9-5-6-10-15(13)22-18(16)20/h2-10,14,21H,11H2,1H3/t14-,19+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1oc2ccccc2c2c1[C@H](C[C@@](O2)(C)O)c1ccccc1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID49367
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 Time3 days, 20:57:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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