Molecule Type | heteromolecule |
Residue Name (RNME) | VW4T |
Formula | C13H20O2 |
IUPAC InChI Key | PUAQBSTWKFCNRV-ZYHUDNBSSA-N |
IUPAC InChI | InChI=1S/C13H20O2/c1-11(2)10-4-6-12(11,3)13(7-5-10)14-8-9-15-13/h4,6,10H,5,7-9H2,1-3H3/t10-,12-/m1/s1 |
IUPAC Name | |
Common Name | 1,8,8-Trimethylspiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane] |
Canonical SMILES (Daylight) | CC1(C)[C@H]2CCC3([C@]1(C)C=C2)OCCO3 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335316 |
ChemSpider ID | 334176 |
ChEMBL ID | 1970005 |
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 | 15:56:19 (hh:mm:ss) |
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