Molecule Type | heteromolecule |
Residue Name (RNME) | 8L0I |
Formula | C17H27O2S |
IUPAC InChI Key | GNWWFEVBHYESNK-XGGJEREUSA-N |
IUPAC InChI | InChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)/b15-9+,16-11+ |
IUPAC Name | 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetic acid 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetic acid |
Common Name | {[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanylaceticacid |
Canonical SMILES (Daylight) | OC(=O)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C |
Number of atoms | 47 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 335300 |
ChemSpider ID | 4510157 |
Visibility | Public |
Molecule Tags |
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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. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 22:10:53 (hh:mm:ss) |
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