C15H16O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I3V1
FormulaC15H16O4
IUPAC InChI Key
SWHQTQFJVVJCQA-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C15H16O4/c1-7-9(16)5-6-10-11(7)13-12(14(17)19-10)15(3,4)8(2)18-13/h5-6,8,16H,1-4H3/t8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1Oc2c(C1(C)C)c(=O)oc1c2c(C)c(cc1)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309269
ChEMBL ID 120830
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
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time7 days, 5:22:42 (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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