C21H19FO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F7AH
FormulaC21H19FO5
IUPAC InChI Key
BJWLKEGIGATMPF-XDFYEUQUSA-N
IUPAC InChI
InChI=1S/C21H19FO5/c1-4-6-11-7-8-13-18(26-11)15-12(5-2)17(22)21(24)27-20(15)16-14(23)9-10(3)25-19(13)16/h4,6-8,10-11H,5,9H2,1-3H3/b6-4+/t10-,11+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=C/[C@@H]1C=Cc2c(O1)c1c(c3c2O[C@@H](C)CC3=O)oc(=O)c(c1CC)F
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1918099
ChEMBL ID 271588
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:02:26 (hh:mm:ss)

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