C13H26N4O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)24RS
FormulaC13H26N4O3S
IUPAC InChI Key
HCDJRCQNCQCVSO-VSIAZPJASA-N
IUPAC InChI
InChI=1S/C13H26N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h9,11-12,14-15H,4-8,10H2,1-3H3/b13-9+/t11-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN/C(=C\N(=O)=O)/NCCSC[C@H]1O[C@H](CN(C)C)CC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID310177
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, 7:36:35 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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