C24H39F2NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RB4I
FormulaC24H39F2NO4
IUPAC InChI Key
PHOKWEJXHJCPKF-GNIZIINESA-N
IUPAC InChI
InChI=1S/C24H40F2NO4/c1-14(2)27-21-6-4-3-5-18(21)24(15-7-9-19(25)20(26)11-15)22(27)10-8-16(28)12-17(29)13-23(30)31/h8,10,14-22,24,27-29H,3-7,9,11-13H2,1-2H3,(H,30,31)/b10-8+/t15-,16-,17-,18+,19-,20+,21+,22+,24-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C[C@@H](C[C@@H](/C=C/[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C2)F)F)[C@@H]2[C@@H]([NH]1C(C)C)CCCC2)O)O
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID29874
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:52 (hh:mm:ss)

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