C20H28FO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TOBK
FormulaC20H28FO3
IUPAC InChI Key
XQXCMWIHVBVHBK-XNMNPEGYSA-N
IUPAC InChI
InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,12,14-16,22-24H,4-9,11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=C[C@H]2[C@@](CC1)(C)[C@@]1(F)[C@@H](O)C[C@]3([C@H]([C@@H]1CC2)CC[C@]3(C)O)C
Number of atoms52
Net Charge-1
Forcefieldmultiple
Molecule ID606201
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 Time2:59:57 (hh:mm:ss)

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