C14H12N3OS3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)98N3
FormulaC14H12N3OS3
IUPAC InChI Key
RZSQHJNXLWYFFU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N3OS3/c18-12(17-13-15-7-9-19-13)6-3-8-20-14-16-10-4-1-2-5-11(10)21-14/h1-2,4-5,7,9,11H,3,6,8H2,(H,15,17,18)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1nccs1)CCCSC1=[N]=C2[C@H](S1)C=CC=C2
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID286932
ChEMBL ID 1607251
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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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