C17H12ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YV7F
FormulaC17H12ClN3O2
IUPAC InChI Key
CNVJTAJKLFPQFK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12ClN3O2/c18-13-4-1-3-12(9-13)17(22)21-14-6-8-20-16(10-14)23-15-5-2-7-19-11-15/h1-11H,(H,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)C(=O)NC1=CC=[N]=[C](=C1)OC1=CC=[CH]=[N]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344797
ChEMBL ID 3314805
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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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 Time1 day, 10:36:10 (hh:mm:ss)

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