C21H34F2N3O8S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y9YU
FormulaC21H34F2N3O8S
IUPAC InChI Key
LNWJIBQBROLHNQ-IUVQAAGXSA-N
IUPAC InChI
InChI=1S/C21H37F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29,31-33H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)/t14-,15-,16-,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@@H](C(=O)N[C@H]([C@@H](S(O)(O)O)O)C[C@@H]1CCNC1=O)NC(=O)OCC1CCC(CC1)(F)F)C
Number of atoms69
Net Charge-1
Forcefieldmultiple
Molecule ID719499
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:06:02 (hh:mm:ss)

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