C18H15N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PAUN
FormulaC18H15N3O6
IUPAC InChI Key
LESGNYKGZURMOJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O6/c1-26-17-6-11(9-22)2-5-16(17)27-10-12-8-21(20-19-12)13-3-4-14(18(24)25)15(23)7-13/h2-7,20,22-23H,8-10H2,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1ccc(c(c1)OC)OCC1=NNN(C1)c1ccc(c(c1)O)C(=O)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID369613
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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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 Time1 day, 8:24:05 (hh:mm:ss)

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