C13H14ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PHZ5
FormulaC13H14ClN3O2
IUPAC InChI Key
KNJUQYDUBQMVBS-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C13H14ClN3O2/c1-8-6-11(16-17-13(8)19)9-2-4-10(5-3-9)15-12(18)7-14/h2-5,8H,6-7H2,1H3,(H,15,18)(H,17,19)/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClCC(=O)Nc1ccc(cc1)C1=NNC(=O)[C@@H](C1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID234125
ChEMBL ID 167706
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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