C18H13ClN4OS2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1O9D
FormulaC18H13ClN4OS2
IUPAC InChI Key
RCOLWLOZFFUFMT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H13ClN4OS2/c1-10-16(25-17(20)21-10)26-18-22-14-8-7-11(19)9-13(14)15(24)23(18)12-5-3-2-4-6-12/h2-9H,20H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=CC=[C]2=[N]=C(N(C(=O)C2=C1)c1ccccc1)SC1=[C](=[N]=C(S1)N)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763356
ChEMBL ID 3326836
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 Time13:46:02 (hh:mm:ss)

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Calculated Solvation Free Energy

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