C20H29N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H95X
FormulaC20H29N3O4S
IUPAC InChI Key
NRRAENDOSDLNRQ-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C20H29N3O4S/c1-6-20(3,4)22-28(25,26)16-10-11-18(27-5)17(13-16)19(24)21-14-15-9-8-12-23(15)7-2/h1,10-11,13,15,22H,7-9,12,14H2,2-5H3,(H,21,24)/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1CCC[C@@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)NC(C#C)(C)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID568925
ChEMBL ID 2105421
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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Topology History

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 Time4 days, 11:44:44 (hh:mm:ss)

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