C21H33N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C96N
FormulaC21H33N5O5
IUPAC InChI Key
HTOCVAOACNXTLE-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C21H34N5O5/c22-20(23)24-13-8-6-11-17(19(28)29)26-18(27)12-5-2-7-14-25-21(30)31-15-16-9-3-1-4-10-16/h1,3-4,9-10,17,24H,2,5-8,11-15,22-23H2,(H,25,30)(H,26,27)(H,28,29)/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@@H](C(=O)O)CCCCNC(=[NH2])N)CCCCCNC(=O)OCc1ccccc1
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID27700
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 Time0:14:17 (hh:mm:ss)

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