Molecule Type | heteromolecule |
Residue Name (RNME) | 2FK4 |
Formula | C30H46O5 |
IUPAC InChI Key | JWDDEDFQFOCWRN-LTQNRFLVSA-N |
IUPAC InChI | InChI=1S/C30H46O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19+,20-,21+,22-,23+,27-,28+,29-,30+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O |
Number of atoms | 81 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365355 |
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 | 0:11:05 (hh:mm:ss) |
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