C17H27N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H196
FormulaC17H27N3OS
IUPAC InChI Key
OBLCEXXYFJJWSZ-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C17H27N3OS/c18-17(21)11-20-8-5-14(6-9-20)19-16-12-22-10-7-13-3-1-2-4-15(13)16/h1-4,14,16,20H,5-12,19H2,(H2,18,21)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)C[NH]1CCC(CC1)[NH2][C@@H]1CSCCc2c1cccc2
Number of atoms49
Net Charge2
Forcefieldmultiple
Molecule ID2031185
ChEMBL ID 3458341
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:10:23 (hh:mm:ss)

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