C18H18F2IN3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RZKK
FormulaC18H18F2IN3O5
IUPAC InChI Key
RTFKPEGPVPIODZ-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C18H18F2IN3O5/c19-11-6-9(21)3-4-12(11)22-16-14(17(27)23-29-8-10(26)7-25)13-2-1-5-24(13)18(28)15(16)20/h3-4,6,10,22,25-26H,1-2,5,7-8H2,(H,23,27)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](CONC(=O)c1c(Nc2ccc(cc2F)I)c(F)c(=O)n2c1CCC2)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016848
ChEMBL ID 2012904
Visibility Public
Molecule Tags

Format

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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 Time1:28:27 (hh:mm:ss)

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