C18H18BrNO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HB1G
FormulaC18H18BrNO4S
IUPAC InChI Key
WHLAAKRZQWDBAP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18BrNO4S/c19-16-8-6-14(7-9-16)13-24-18(21)15-4-3-5-17(12-15)25(22,23)20-10-1-2-11-20/h3-9,12H,1-2,10-11,13H2
IUPAC Name
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
Common Name
Canonical SMILES (Daylight)
Brc1ccc(cc1)COC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727306
ChEMBL ID 1495745
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time1 day, 0:24:08 (hh:mm:ss)

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