C24H30N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UW1B
FormulaC24H30N4O4
IUPAC InChI Key
OUNWIQQYSSMMHY-CKJXQJPGSA-N
IUPAC InChI
InChI=1S/C24H30N4O4/c1-15(22(30)25-4)27-24(32)21(28-23(31)16(2)26-17(3)29)20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16,20-21H,1-4H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)/t15-,16-,21+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID1210694
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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Topology History

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, 2:13:35 (hh:mm:ss)

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