C9H16FN3O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3KPG
FormulaC9H16FN3O7
IUPAC InChI Key
QPRHVMGHOJWNRV-CBQIKETKSA-N
IUPAC InChI
InChI=1S/C9H16FN3O7/c10-1-2-13(12-19)9(18)11-5-6(15)4(3-14)20-8(17)7(5)16/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6+,7-,8+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCCN(C(=O)N[C@H]1[C@@H](O)[C@@H](O)O[C@@H]([C@@H]1O)CO)N=O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350794
ChEMBL ID 435569
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 Time23:12:03 (hh:mm:ss)

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