C16H15N3O8S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7646
FormulaC16H15N3O8S
IUPAC InChI Key
PULAMKSKPPSCNU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N3O8S/c1-18-7-3-4-11(18)15(21)17-14(20)9-27-16(22)10-5-6-13(28(2,25)26)12(8-10)19(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,17,20,21)
IUPAC Name
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
Common Name
Canonical SMILES (Daylight)
O=C(NC(=O)c1cccn1C)COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734310
ChEMBL ID 1702773
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 Time3:22:04 (hh:mm:ss)

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