C16H21N4OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D0GP
FormulaC16H21N4OS2
IUPAC InChI Key
BCJXMFLTRXJMMR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H21N4OS2/c1-13-17-18-16(23-13)22-12-15(21)20-9-7-19(8-10-20)11-14-5-3-2-4-6-14/h2-6,19H,7-12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CC[NH](CC1)Cc1ccccc1)CSc1nnc(s1)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1734344
ChEMBL ID 1703268
Visibility Public
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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 Time2:56:04 (hh:mm:ss)

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