C18H16O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)639E
FormulaC18H16O4S
IUPAC InChI Key
SPCLYUXHKWAUSH-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C18H16O4S/c1-11-7-8-15(23-11)16(12-5-3-2-4-6-12)18-17(21)14(20)9-13(10-19)22-18/h2-9,16,19,21H,10H2,1H3/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1cc(=O)c(c(o1)[C@@H](c1ccc(s1)C)c1ccccc1)O
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763338
ChEMBL ID 3326474
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time11:48:20 (hh:mm:ss)

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