C21H31NOS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5S2K
FormulaC21H31NOS
IUPAC InChI Key
AICVCMKXNXZAGB-ANYOKISRSA-N
IUPAC InChI
InChI=1S/C21H33NOS/c1-6-11-13-16(14-12-7-2)15-22-20(19(24)10-5)17(8-3)18(9-4)21(22)23/h8-10,16,19-20,24H,3-7,11-15H2,1-2H3/t19?,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC(CN1[C@H]([C@@H](C=C)S)C(=C(C1=O)C=C)C=C)CCCC
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID364687
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 Time1 day, 10:18:41 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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