C21H27N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TB4Y
FormulaC21H27N5O5
IUPAC InChI Key
SZSCMXOHSKWCEB-HBONMBEFSA-N
IUPAC InChI
InChI=1S/C21H28N5O5/c1-11(19(29)22-4)25-21(31)16(26-20(30)12(2)24-13(3)27)9-14-8-15-6-5-7-17(28)18(15)23-10-14/h5-8,10-12,15-16,28H,9H2,1-4H3,(H,22,29)(H,24,27)(H,25,31)(H,26,30)/t11-,12-,15?,16+/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)CC1=C[C@H]2C(=[N]=C1)C(=CC=C2)O)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID1210580
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1 day, 22:39:30 (hh:mm:ss)

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