C15H21N5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EPFU
FormulaC15H21N5S
IUPAC InChI Key
JCJSOWSDESIFLI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21N5S/c1-3-14-18-19-15(21-14)17-13-6-4-5-12(16-13)11-7-9-20(2)10-8-11/h4-6,11H,3,7-10H2,1-2H3,(H,17,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1nnc(s1)N[C]1=CC=CC(=[N]=1)C1CCN(CC1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633551
ChEMBL ID 3449236
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 Time1:39:38 (hh:mm:ss)

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