C35H39F3N5O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9H9E
FormulaC35H39F3N5O8
IUPAC InChI Key
VMORCBYMIMJLLK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C35H40F3N5O8/c1-41(2)13-15-43(3,4)14-7-5-6-8-31(44)39-29-11-9-22(18-27(29)33(45)46)23-10-12-30-28(19-23)34(47)51-32(40-30)24-16-25(42(48)49)20-26(17-24)50-21-35(36,37)38/h9-12,16-20,28H,5-8,13-15,21H2,1-4H3,(H,39,44)(H,45,46)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CC[N](CCCCCC(=O)Nc1ccc(cc1C(=O)O)[C@@H]1C=CC2=[N]=C(OC(=O)C2=C1)c1cc(OCC(F)(F)F)cc(c1)N(=O)=O)(C)C)C
Number of atoms90
Net Charge1
Forcefieldmultiple
Molecule ID300431
Visibility Public
Molecule Tags

Format

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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 Time0:06:10 (hh:mm:ss)

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