C21H16ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)757M
FormulaC21H16ClN3O3
IUPAC InChI Key
ZGDOMHJLTAZPFC-CFRMEGHHSA-N
IUPAC InChI
InChI=1S/C21H16ClN3O3/c22-19-4-2-1-3-18(19)21(27)28-17-11-5-14(6-12-17)13-24-25-20(26)15-7-9-16(23)10-8-15/h1-13H,23H2,(H,25,26)/b24-13-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Nc1ccc(cc1)C(=O)N/N=C\c1ccc(cc1)OC(=O)c1ccccc1Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824529
ChEMBL ID 3211846
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:

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 Time3:55:46 (hh:mm:ss)

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