C21H27N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K3R2
FormulaC21H27N5O4
IUPAC InChI Key
VHXCZCGSQAQODT-LXIYXOSZSA-N
IUPAC InChI
InChI=1S/C21H28N5O4/c1-12(19(28)22-4)25-21(30)18(26-20(29)13(2)24-14(3)27)10-15-9-16-7-5-6-8-17(16)23-11-15/h5-7,9,11-13,18H,8,10H2,1-4H3,(H,22,28)(H,24,27)(H,25,30)(H,26,29)/t12-,13-,18-/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=CC2=CC=CCC2=[N]=C1)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID1210347
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 Time15:46:36 (hh:mm:ss)

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