4705 | C14H20O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)32Z1
FormulaC14H20O
IUPAC InChI Key
WDMFHQNUSVLQMS-FSZGTJMISA-N
IUPAC InChI
InChI=1S/C14H20O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h4-6,11-12H,7-9H2,1-3H3/b5-4+,13-6-/t11-,12+/m0/s1
IUPAC Name
Common Name4705
Canonical SMILES (Daylight)
CC(=O)/C=C/C=C\1/[C@H]2CC[C@@H](C1(C)C)C2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338001
ChemSpider ID34992160
ChEMBL ID 2104245
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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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 Time15:26:26 (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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