C14H14N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OVEM
FormulaC14H14N4O4
IUPAC InChI Key
SZHQGIWPTZAYMP-JQWIXIFHSA-N
IUPAC InChI
InChI=1S/C14H15N4O4/c1-15-14-17-13(19)12(22-14)10(7-18(20)21)9-6-16-11-5-3-2-4-8(9)11/h2-6,10,12,15-16H,7H2,1H3,(H,20,21)/t10-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC1=[N]=[C](=O)[C@@H](O1)[C@H](c1c[nH]c2c1cccc2)C[N+](=O)[O-]
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350677
ChEMBL ID 28991
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 Time1 day, 12:06:01 (hh:mm:ss)

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Calculated Solvation Free Energy

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