C22H21N7O6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4RA9
FormulaC22H21N7O6S2
IUPAC InChI Key
JLWHOZRPHAOFKT-GJNZGKMTSA-N
IUPAC InChI
InChI=1S/C22H22N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10,23H2,(H,24,30)(H,26,31)(H,33,34)/b27-14-/t12-,15+,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NCC[C@@H]1O/N=C(/C1=[CH]=[N]=C(S1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccccc1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568828
ChEMBL ID 2106101
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 16:38:48 (hh:mm:ss)

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