C9H18N2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2MMK
FormulaC9H18N2O5S
IUPAC InChI Key
PVFUUTABCMYHIQ-SLBCVNJHSA-N
IUPAC InChI
InChI=1S/C9H18N2O5S/c10-4(9(15)16)1-2-17-3-5-6(12)7(13)8(14)11-5/h4-8,11-14H,1-3,10H2,(H,15,16)/t4-,5+,6+,7+,8+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H](N)CCSC[C@H]1N[C@H](O)[C@@H]([C@@H]1O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332865
ChEMBL ID 1818669
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time19:40:04 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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