C28H30F3NO11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)919E
FormulaC28H30F3NO11
IUPAC InChI Key
YATALNCQFFCOMZ-JFEWCRTKSA-N
IUPAC InChI
InChI=1S/C28H30F3NO11/c1-11(28(29,30)31)32-27(37)26-23(36)21(34)22(35)25(43-26)20-17(40-4)10-18-19(24(20)41-5)13(33)9-15(42-18)12-6-7-14(38-2)16(8-12)39-3/h6-11,21-23,25-26,34-36H,1-5H3,(H,32,37)/t11-,21+,22+,23-,25-,26+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2oc(cc(=O)c2c(c1[C@H]1O[C@H](C(=O)N[C@@H](C(F)(F)F)C)[C@@H]([C@H]([C@@H]1O)O)O)OC)c1ccc(c(c1)OC)OC
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID609909
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:

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Data

Current Processing StateCompleted
Total Processing Time0:07:11 (hh:mm:ss)

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