C18H19FIN3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZVBU
FormulaC18H19FIN3O5
IUPAC InChI Key
AFXDUYNYFWFDSL-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C18H19FIN3O5/c1-23-16-11(3-5-14(16)26)15(18(27)22-28-8-10(25)7-24)17(23)21-13-4-2-9(20)6-12(13)19/h2,4,6,10,21,24-25H,3,5,7-8H2,1H3,(H,22,27)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H](CONC(=O)c1c(Nc2ccc(cc2F)I)n(c2c1CCC2=O)C)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016846
ChEMBL ID 2012895
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time1:21:14 (hh:mm:ss)

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