C12H13F2NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OJE1
FormulaC12H13F2NO6
IUPAC InChI Key
PZFBKGYNEDOTPK-UEWQFTGXSA-N
IUPAC InChI
InChI=1S/C12H13F2NO6/c1-2-11(20)3-4-15(10(19)12(11,13)14)9-8(18)7(17)6(5-16)21-9/h1,3-4,6-9,16-18,20H,5H2/t6-,7-,8-,9-,11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=C[C@](C(C1=O)(F)F)(O)C#C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274401
ChEMBL ID 505506
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:31:56 (hh:mm:ss)

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