C220H20F422O100S20 | MD Topology | NMR | X-Ray

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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 StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OGB8
FormulaC220H20F422O100S20
IUPAC InChI Key
XRMJNKWJIZSXSZ-VUOQQQCVSA-N
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC([C@@](C(O[C@](C(C(C(C(C([C@@](C(C(C(C(C([C@@](C(C(C(C(C([C@@](C(C(C(C(C([C@@](C(C(C(C(C([C@@](C(C(C(C(C([C@@](C(C(C(C(C([C@@](C(C(C(C(C([C@@](C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(C(C(C(C([C@](C(F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC([C@](C(F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(OC(C(S(O)(O)O)(F)F)(F)F)F)(F)F
Number of atoms782
Net Charge0
Forcefieldmultiple
Molecule ID1646659
Visibility Public
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