C15H19N7O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MMD
FormulaC15H19N7O3S
IUPAC InChI Key
OUMCHCCSUBZBDO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-11H,2-7,16H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=CC(C=[N]=1)C1=[N]=[C](=[N]=C2[C@H]1CCN2S(=O)(=O)C)N1CCOCC1
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID14436
ChEMBL ID 1684984
Clinial Phase (ChEMBL) 1
PDB hetId MMD
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:

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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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