C18H36N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)6MNV
FormulaC18H36N5O4
IUPAC InChI Key
XCUABBBXQPTYTM-YDHLFZDLSA-N
IUPAC InChI
InChI=1S/C18H36N5O4/c1-12(16(25)19-4)21-18(27)15(10-8-9-11-23(5,6)7)22-17(26)13(2)20-14(3)24/h12-13,15H,8-11H2,1-7H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)/t12-,13-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCCC[N+](C)(C)C)C
Number of atoms63
Net Charge1
Forcefieldmultiple
Molecule ID721749
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:16 (hh:mm:ss)

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