C15H27N5O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KEEU
FormulaC15H27N5O5
IUPAC InChI Key
YILBNAPUXKGYIO-PEFMBERDSA-N
IUPAC InChI
InChI=1S/C15H27N5O5/c1-7(6-11(16)22)12(15(25)19-8(2)13(23)17-5)20-14(24)9(3)18-10(4)21/h7-9,12H,6H2,1-5H3,(H2,16,22)(H,17,23)(H,18,21)(H,19,25)(H,20,24)/t7-,8-,9-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC(=O)N)C)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1210482
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 Time2 days, 6:03:09 (hh:mm:ss)

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