C16H14BrN4O4S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JH0Z
FormulaC16H14BrN4O4S3
IUPAC InChI Key
LHIHOLMZBRCOTF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16BrN4O4S3/c1-8-4-12(25-3)18-6-10(8)14-9(2)5-13(27-14)28(23,24)21-15(22)20-16-19-7-11(17)26-16/h4-7,10H,1-3H3,(H2,19,20,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=[N]=C[C@H](C(=C1)C)c1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(s1)Br
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713934
ChEMBL ID 601691
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time2:22:15 (hh:mm:ss)

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