C13H23ClN4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L6CI
FormulaC13H23ClN4O5
IUPAC InChI Key
MZYAVHDJNSQDRR-AKEJEFCPSA-N
IUPAC InChI
InChI=1S/C13H23ClN4O5/c1-6(11(21)15-4)17-13(23)10(9(20)5-14)18-12(22)7(2)16-8(3)19/h6-7,9-10,20H,5H2,1-4H3,(H,15,21)(H,16,19)(H,17,23)(H,18,22)/t6-,7-,9+,10+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC[C@H]([C@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1210780
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 22:28:37 (hh:mm:ss)

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