Molecule Type | heteromolecule |
Residue Name (RNME) | AW0P |
Formula | C13H20O2 |
IUPAC InChI Key | VPZIXECAMMBHLM-GWCFXTLKSA-N |
IUPAC InChI | InChI=1S/C13H20O2/c1-12(2)9-5-4-6-11(15)13(9,3)8-7-10(12)14/h5,10,14H,4,6-8H2,1-3H3/t10-,13-/m0/s1 |
IUPAC Name | (6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one |
Common Name | (6S,8aS)-6-Hydroxy-5,5,8a-trimethyl-3,5,6,7,8,8a-hexahydro-1(2H)-naphthalenone |
Canonical SMILES (Daylight) | O[C@H]1CC[C@]2(C(=CCCC2=O)C1(C)C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335707 |
ChemSpider ID | 320777 |
ChEMBL ID | 1980366 |
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 | 16:22:14 (hh:mm:ss) |
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