C19H28N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4PZT
FormulaC19H28N4O5
IUPAC InChI Key
DNTYHBXJSWHAOI-MQIPJXDCSA-N
IUPAC InChI
InChI=1S/C19H28N4O5/c1-11(17(26)20-4)22-19(28)16(23-18(27)12(2)21-13(3)25)9-14-5-7-15(10-24)8-6-14/h5-8,11-12,16,24H,9-10H2,1-4H3,(H,20,26)(H,21,25)(H,22,28)(H,23,27)/t11-,12-,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)Cc1ccc(cc1)CO)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1210723
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3 days, 8:46:04 (hh:mm:ss)

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