C15H29N5O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)J2ZR
FormulaC15H29N5O5
IUPAC InChI Key
CGDLYCYMQNTABB-QSFUFRPTSA-N
IUPAC InChI
InChI=1S/C15H29N5O5/c1-8(13(23)17-4)19-15(25)12(6-5-11(22)7-16)20-14(24)9(2)18-10(3)21/h8-9,11-12,22H,5-7,16H2,1-4H3,(H,17,23)(H,18,21)(H,19,25)(H,20,24)/t8-,9-,11-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]C[C@H](CC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)O
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID721643
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 Time0:10:06 (hh:mm:ss)

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