C21H23Cl2N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V193
FormulaC21H23Cl2N2S
IUPAC InChI Key
FBTWRLDMLNFLKQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H23Cl2N2S/c1-14-21(26-18-8-10-24-11-9-18)19-12-17(23)6-7-20(19)25(14)13-15-2-4-16(22)5-3-15/h2-7,12,18H,8-11,13,24H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)c(SC1CC[NH2]CC1)c(n2Cc1ccc(cc1)Cl)C
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID2049228
ChEMBL ID 167968
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 (ωB97X/6-31G*) DFT (ωB97X/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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:28:07 (hh:mm:ss)

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