C28H22F34N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)66IQ
FormulaC28H22F34N2O4
IUPAC InChI Key
ZZPHVBISPDCCKL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H22F34N2O4/c29-13(30,15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)5-9-67-11(65)63-7-3-1-2-4-8-64-12(66)68-10-6-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h1-10H2,(H,63,65)(H,64,66)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NCCCCCCNC(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Number of atoms90
Net Charge0
Forcefieldmultiple
Molecule ID363285
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:20:15 (hh:mm:ss)

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