C18H25N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1ZIB
FormulaC18H25N3OS
IUPAC InChI Key
QRNCLKJXAMIOKI-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C18H25N3OS/c1-5-22-16-7-6-15-17-14(16)11-20(9-8-12(2)3)13(4)10-21(17)18(23)19-15/h6-8,13H,5,9-11H2,1-4H3,(H,19,23)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1ccc2c3c1CN(CC=C(C)C)[C@H](Cn3c(=S)[nH]2)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049207
ChEMBL ID 423825
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 Time2:56:05 (hh:mm:ss)

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