C17H20N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BO7B
FormulaC17H20N5OS
IUPAC InChI Key
BGJQWZXTEQQBQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N5OS/c1-23-16-9-7-14(8-10-16)13-18-11-12-24-17-19-20-21-22(17)15-5-3-2-4-6-15/h2-10H,11-13,18H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C[NH2]CCSc1nnnn1c1ccccc1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1719572
ChEMBL ID 1333062
Visibility Public
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Format

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:02:05 (hh:mm:ss)

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