C18H22BrNO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)COYX
FormulaC18H22BrNO4S
IUPAC InChI Key
LKKPITDYIRVPPF-QDTBLXIISA-N
IUPAC InChI
InChI=1S/C18H24BrNO4S/c1-18-9-8-11-10-4-6-15(24-25(20,22)23)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,22-23H,2-3,5,7-9,20H2,1H3/t11-,12-,14+,18+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1[C@@]2(C)CC[C@H]3[C@H]([C@@H]2CC1)CCc1c(Br)c(ccc31)OS(O)(O)N
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016791
ChEMBL ID 2011417
Visibility Public
Molecule Tags

Format

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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 Time1:48:00 (hh:mm:ss)

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