1-[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl]-3-(3-nitrophenyl)urea | C11H13N3O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PFUJ
FormulaC11H13N3O5S
IUPAC InChI Key
WWMJKMPLBWUCKQ-SECBINFHSA-N
IUPAC InChI
InChI=1S/C11H13N3O5S/c15-11(13-9-4-5-20(18,19)7-9)12-8-2-1-3-10(6-8)14(16)17/h1-3,6,9H,4-5,7H2,(H2,12,13,15)/t9-/m1/s1
IUPAC Name
Common Name1-[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl]-3-(3-nitrophenyl)urea
Canonical SMILES (Daylight)
O=C(Nc1cccc(c1)[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247987
ChemSpider ID5782272
ChEMBL ID 1572071
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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 Time2 days, 16:28:58 (hh:mm:ss)

ATB Pipeline Setting

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