Molecule Type | heteromolecule |
Residue Name (RNME) | FZ6C |
Formula | C10H20O |
IUPAC InChI Key | NOOLISFMXDJSKH-AEJSXWLSSA-N |
IUPAC InChI | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 |
IUPAC Name | (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol |
Common Name | (+)-Menthol |
Canonical SMILES (Daylight) | C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 176571 |
ChemSpider ID | 145189 |
ChEMBL ID | 41763 |
Clinial Phase (ChEMBL) | 4 |
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 | 4 days, 8:29:43 (hh:mm:ss) |
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