Molecule Type | heteromolecule |
Residue Name (RNME) | XMCD |
Formula | C25H30 |
IUPAC InChI Key | OSLIYCBKCSAHIL-ASGICCLPSA-N |
IUPAC InChI | InChI=1S/C25H30/c1-2-12-13(3-1)15-7-14(12)22-18-9-19(23(15)22)25-17-8-16(24(18)25)20-10-4-5-11(6-10)21(17)20/h1-2,4-5,10-25H,3,6-9H2/t10-,11+,12-,13+,14-,15+,16+,17-,18-,19+,20-,21+,22+,23-,24-,25+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1=C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1 |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458703 |
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 | 0:02:07 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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