C14H23NS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z9CV
FormulaC14H23NS2
IUPAC InChI Key
OEPPYMACGOOCIJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H23NS2/c1(3-8-14-16-12-7-13-17-14)4-9-15-10-5-2-6-11-15/h14H,2-3,5-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1CSC(SC1)CCC#CCN1CCCCC1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164159
ChEMBL ID 296436
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 Time1:34:19 (hh:mm:ss)

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