C19H25N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6D20
FormulaC19H25N5O4
IUPAC InChI Key
ZGRBIMLYYYXXRN-MKBNYLNASA-N
IUPAC InChI
InChI=1S/C19H25N5O4/c1-11(17(26)21-4)23-19(28)16(24-18(27)12(2)22-13(3)25)9-14-7-5-6-8-15(14)10-20/h5-8,11-12,16H,9H2,1-4H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/t11-,12-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C#N)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1210304
Visibility Public
Molecule Tags

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 Time4:10:06 (hh:mm:ss)

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