C16H20N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DQGS
FormulaC16H20N4O5
IUPAC InChI Key
IDIFACANMFGURV-LJUAHTATSA-N
IUPAC InChI
InChI=1S/C16H20N4O5/c1-7-3-4-9-10(5-7)20(6-11(22)13(23)8(2)21)14-12(17-9)15(24)19-16(25)18-14/h3-5,8,11,13,17,21-23H,6H2,1-2H3,(H2,18,19,24,25)/t8-,11-,13+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)n(C[C@@H]([C@@H]([C@@H](O)C)O)O)c1c([nH]2)c(=O)[nH]c(=O)[nH]1
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID458917
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 Time21:35:10 (hh:mm:ss)

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