C11H18NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V7QK
FormulaC11H18NO4
IUPAC InChI Key
OWAJKRVNKCNYJY-DKCNOQQISA-N
IUPAC InChI
InChI=1S/C11H20NO4/c1-2-3-4-5-11(12,10(15)16)8-6-7(8)9(13)14/h7-8H,2-6H2,1,12H3,(H,13,14)(H,15,16)/t7-,8-,11+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@](C(=O)O)([C@H]1C[C@@H]1C(=O)O)[NH3]
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID309206
ChEMBL ID 118913
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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.

Angles
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Data

Current Processing StateCompleted
Total Processing Time7 days, 3:47:21 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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