C12H19NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R04P
FormulaC12H19NO3
IUPAC InChI Key
WBAKJDOHRWUOHO-MZTZJWPHSA-N
IUPAC InChI
InChI=1S/C12H20NO3/c1-4-9(11(15)16)13-10(14)8-7-12(8,5-2)6-3/h8,13H,4-7H2,1-3H3,(H,15,16)/b13-9-/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC1(CC)C[C@@H]1C(=O)/[NH]=C(\C(=O)O)/CC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303740
ChEMBL ID 276692
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 Time1 day, 5:08:28 (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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