C36H53F2N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)73XE
FormulaC36H53F2N3O5
IUPAC InChI Key
ORKQZVXCMAFBBI-MROZEANBSA-N
IUPAC InChI
InChI=1S/C36H53F2N3O5/c1-25(2)12-9-15-28(5)18-10-16-26(3)13-7-8-14-27(4)17-11-19-29(6)20-21-32(43)39-31-22-23-41(35(45)40-31)34-36(37,38)33(44)30(24-42)46-34/h12-14,18-19,22-23,30,33-34,42,44H,7-11,15-17,20-21,24H2,1-6H3,(H,39,43)/b26-13+,27-14+,28-18+,29-19+/t30-,33+,34-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@@H](C([C@@H]1O)(F)F)N1C=CC(=[N]=[C]1=O)NC(=O)CC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID25377
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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Topology History

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 Time0:20:29 (hh:mm:ss)

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