C23H23ClN2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ELN3
FormulaC23H23ClN2S
IUPAC InChI Key
WPHZZQUYMNUKST-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C23H23ClN2S/c1-25(2)19(17-8-4-3-5-9-17)14-15-26-20-10-6-7-11-22(20)27-23-13-12-18(24)16-21(23)26/h3-13,16,19H,14-15H2,1-2H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)N(CC[C@@H](c1ccccc1)N(C)C)c1c(S2)cccc1
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID701705
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 Time11:49:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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