Molecule Type | heteromolecule |
Residue Name (RNME) | CS4U |
Formula | C32H52O2 |
IUPAC InChI Key | QEBAXZCXAFWBDK-BLRLKPLPSA-N |
IUPAC InChI | InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h20,22-23,25-28H,3,9-19H2,1-2,4-8H3/t22-,23+,25+,26-,27-,28+,29+,30-,31-,32+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)O[C@@H]1CC[C@]23[C@@H]([C@@H]1C)CC[C@@H]1[C@@]3(C2)CC[C@@]2([C@]1(C)CC[C@H]2[C@@H](CCC(=C)C(C)C)C)C |
Number of atoms | 86 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701563 |
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 | 0:04:06 (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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