C22H33FO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ARVC
FormulaC22H33FO5
IUPAC InChI Key
HUQUJMFDOOFRLQ-DDPKLAKOSA-N
IUPAC InChI
InChI=1S/C22H33FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h12-13,15-17,24,26,28H,4-11H2,1-3H3/t12-,13-,15+,16+,17+,19+,20+,21+,22+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)F
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID264800
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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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 Time0:02:47 (hh:mm:ss)

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