C24H36N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)240Q
FormulaC24H36N4O4
IUPAC InChI Key
YKJCRNYEBMPAPP-BJLQDIEVSA-N
IUPAC InChI
InChI=1S/C24H36N4O4/c1-16(2)14-28-15-21(29)27-20(13-19-10-6-5-7-11-19)23(31)25-12-8-9-17(3)22(30)26-18(4)24(28)32/h5-7,10-11,16-18,20H,8-9,12-15H2,1-4H3,(H,25,31)(H,26,30)(H,27,29)/t17-,18-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1NC(=O)[C@H](CCCNC(=O)[C@@H](NC(=O)CN(C1=O)CC(C)C)Cc1ccccc1)C
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID329325
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:04:52 (hh:mm:ss)

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