C16H17N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z5BU
FormulaC16H17N4O3S
IUPAC InChI Key
YPLZDMDZCUKYEC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20N4O3S/c1-11-7-18-12(8-17-11)15(22)23-9-14(21)13-10-24-16(19-13)20-5-3-2-4-6-20/h8H,2-7,9-10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=[N]=C(SC1)N1CCCCC1)COC(=O)C1=NCC(=[N]=C1)C
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1572423
ChEMBL ID 1305986
Visibility Public
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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 Time1:33:33 (hh:mm:ss)

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