C20H21F2N3O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1B9O
FormulaC20H21F2N3O6
IUPAC InChI Key
ZWSUIBLPIKFGCC-OJICRYGUSA-N
IUPAC InChI
InChI=1S/C20H21F2N3O6/c1-8-3-13(8)25-5-10(19(27)28)17(26)9-4-11(21)16(18(31-2)15(9)25)24-6-12(20(29)30)23-14(22)7-24/h4-5,8,12-14,23H,3,6-7H2,1-2H3,(H,27,28)(H,29,30)/t8-,12-,13-,14+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(N2C[C@@H](F)N[C@H](C2)C(=O)O)c(F)cc2c1n(cc(c2=O)C(=O)O)[C@@H]1C[C@H]1C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID714732
Tautomer Group IDNone
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
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Data

Current Processing StateCompleted
Total Processing Time0:08:03 (hh:mm:ss)

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