C18H27N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IXNI
FormulaC18H27N5O5
IUPAC InChI Key
PIMJACLHLBOTDB-PKFCDNJMSA-N
IUPAC InChI
InChI=1S/C18H27N5O5/c1-9(16(26)20-4)22-18(28)14(23-17(27)10(2)21-11(3)24)8-12-5-6-15(25)13(19)7-12/h5-7,9-10,14,25H,8,19H2,1-4H3,(H,20,26)(H,21,24)(H,22,28)(H,23,27)/t9-,10-,14+/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)Cc1ccc(c(c1)N)O)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID1210748
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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, 15:35:11 (hh:mm:ss)

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