C37H41F3N5O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VGHB
FormulaC37H41F3N5O8
IUPAC InChI Key
NZEYSLDJCVSRCV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C37H42F3N5O8/c1-43(2)15-17-45(3,4)16-7-5-6-8-33(47)41-30-11-9-23(21-28(30)35(48)49)24-10-12-31-29(22-24)36(50)53-34(42-31)26-18-25(19-27(20-26)44(51)52)32(46)13-14-37(38,39)40/h9-12,18-22,24H,5-8,13-17H2,1-4H3,(H,41,47)(H,48,49)
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(cc(c1)N(=O)=O)C(=O)CCC(F)(F)F)(C)C)C
Number of atoms94
Net Charge1
Forcefieldmultiple
Molecule ID302576
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 Time0:08:01 (hh:mm:ss)

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