C20H27N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KICL
FormulaC20H27N5O4
IUPAC InChI Key
WXSSYCGTHVNRKV-NVGCLXPQSA-N
IUPAC InChI
InChI=1S/C20H27N5O4/c1-11(18(27)21-4)24-20(29)17(25-19(28)12(2)23-13(3)26)9-14-10-22-16-8-6-5-7-15(14)16/h5-8,10-12,17,22H,9H2,1-4H3,(H,21,27)(H,23,26)(H,24,29)(H,25,28)/t11-,12-,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1210645
Visibility Public
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1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time2 days, 13:47:04 (hh:mm:ss)

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