C13H15NO7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DFKK
FormulaC13H15NO7
IUPAC InChI Key
HVMRXJKBRXAONR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16NO7/c15-12(8-2-1-5-9-20-14(18)19)21-11-7-4-3-6-10(11)13(16)17/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)(H,18,19)
IUPAC Name
2-(6-nitrooxyhexanoyloxy)benzoic acid
Common Name
Canonical SMILES (Daylight)
O=C(Oc1ccccc1C(=O)O)CCCCCO[N+](=O)[O-]
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID361875
ChEMBL ID 271407
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 Time2 days, 22:52:38 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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