C26H25N3O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RJSH
FormulaC26H25N3O7S
IUPAC InChI Key
MPZFVCYRXPGUGA-YLLXKFEGSA-N
IUPAC InChI
InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)[S+2](=[O-])(=[O-])NC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1cccc(c1)c1ccccc1
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID569306
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:08 (hh:mm:ss)

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