C18H27N5O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6VHS
FormulaC18H27N5O6
IUPAC InChI Key
IMJNQDCIIGEKLP-MWODSPESSA-N
IUPAC InChI
InChI=1S/C18H27N5O6/c1-8(16(27)20-4)22-18(29)13(23-17(28)9(2)21-10(3)24)6-11-5-12(19)15(26)7-14(11)25/h5,7-9,13,25-26H,6,19H2,1-4H3,(H,20,27)(H,21,24)(H,22,29)(H,23,28)/t8-,9-,13+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1cc(N)c(cc1O)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1210759
Visibility Public
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Format

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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 Time3 days, 18:01:43 (hh:mm:ss)

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