C20H28N6O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HT84
FormulaC20H28N6O4
IUPAC InChI Key
NFOXPHCZPRGILL-XMZIXOGTSA-N
IUPAC InChI
InChI=1S/C20H28N6O4/c1-10(18(28)22-4)25-20(30)16(26-19(29)11(2)24-12(3)27)8-13-9-23-15-7-5-6-14(21)17(13)15/h5-7,9-11,16,23H,8,21H2,1-4H3,(H,22,28)(H,24,27)(H,25,30)(H,26,29)/t10-,11-,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1c(N)ccc2)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID1210685
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 Time3 days, 3:27:05 (hh:mm:ss)

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