C25H21N7O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BGU5
FormulaC25H21N7O3S
IUPAC InChI Key
DNTGOQMKNBFVHE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33,35H,13-14,26H2,(H,27,34)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1ccccc1Sc1c(CNC(=O)c2cc(ccc2)N2N=[C]3=[N]=[C](=[N]=C(C3=N2)O)N)cccc1
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID313569
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:

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Data

Current Processing StateCompleted
Total Processing Time0:05:22 (hh:mm:ss)

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