C15H11ClN4O2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PCIZ
FormulaC15H11ClN4O2S3
IUPAC InChI Key
LQDGRDQMWLTKIL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13ClN4O2S3/c1-23-15-8(5-12(25-15)13(17)18)14-19-10(6-24-14)7-2-3-9(16)11(4-7)20(21)22/h2-5H,6,17-18H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1c(N(=O)=O)cc(cc1)C1=[N]=C(SC1)c1cc(C(=[NH2])N)sc1SC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350705
ChEMBL ID 413764
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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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 days, 23:10:09 (hh:mm:ss)

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