C16H27N5O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)YMG9
FormulaC16H27N5O7
IUPAC InChI Key
IYBRYQXDPVXNIP-DCAQKATOSA-N
IUPAC InChI
InChI=1S/C16H27N5O7/c1-9-14(25)20-11(8-22)15(26)19-10(6-12(17)23)16(27)21(5-3-4-18-9)7-13(24)28-2/h9-11,18,22H,3-8H2,1-2H3,(H2,17,23)(H,19,26)(H,20,25)/t9-,10-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CN1CCCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C1=O)CC(=O)N)CO
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID336046
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 Time0:10:04 (hh:mm:ss)

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