C21H24FN3O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DMT7
FormulaC21H24FN3O6
IUPAC InChI Key
JEGDUVKBMZSROH-FCIDVOKBSA-N
IUPAC InChI
InChI=1S/C21H24FN3O6/c1-9-4-15(9)25-7-12(20(27)28)18(26)11-5-13(22)17(19(31-3)16(11)25)24-6-10(2)23-14(8-24)21(29)30/h5,7,9-10,14-15,23H,4,6,8H2,1-3H3,(H,27,28)(H,29,30)/t9-,10-,14-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(N2C[C@H](C)N[C@@H](C2)C(=O)O)c(F)cc2c1n(cc(c2=O)C(=O)O)[C@@H]1C[C@@H]1C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID714728
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:08:03 (hh:mm:ss)

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