C20H15Cl2N5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)M56Q
FormulaC20H15Cl2N5S
IUPAC InChI Key
RAAKJXGYTXLCLM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15Cl2N5S/c21-16-7-6-14(10-17(16)22)13-28-20-26-25-19(18-5-1-2-9-24-18)27(20)12-15-4-3-8-23-11-15/h1-11H,12-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1Cl)CSc1nnc(n1CC1=CC=[CH]=[N]=C1)[C]1=CC=CC=[N]=1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734334
ChEMBL ID 1703196
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 Time2:59:48 (hh:mm:ss)

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