C17H30N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VROT
FormulaC17H30N4O4
IUPAC InChI Key
JDEYSJYNAUNBQX-BFVVBRNTSA-N
IUPAC InChI
InChI=1S/C17H30N4O4/c1-6-7-8-9-10-14(17(25)20-11(2)15(23)18-5)21-16(24)12(3)19-13(4)22/h6-7,11-12,14H,8-10H2,1-5H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24)/b7-6+/t11-,12-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=C/CCC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID365229
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 Time0:07:15 (hh:mm:ss)

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