C23H27ClN4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)MBH1
FormulaC23H27ClN4O5
IUPAC InChI Key
FCVJYBGRMIZAEI-PJSUUKDQSA-N
IUPAC InChI
InChI=1S/C23H27ClN4O5/c1-13(21(30)25-4)27-23(32)20(28-22(31)14(2)26-15(3)29)16-10-11-19(18(24)12-16)33-17-8-6-5-7-9-17/h5-14,20H,1-4H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)/t13-,14-,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](c1ccc(c(c1)Cl)Oc1ccccc1)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID701668
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 Time0:06:05 (hh:mm:ss)

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