Molecule Type | heteromolecule |
Residue Name (RNME) | JX9P |
Formula | C57H66 |
IUPAC InChI Key | TXZPEVUTAKZXHO-HGNKRDPDSA-N |
IUPAC InChI | InChI=1S/C57H68/c1-7-9-17-37-41-23-22-35-34(16-12-15-30(3)4)29-45-40-21-13-20-39-36-18-10-11-19-38(36)48-46-28-33(24-31(5)14-8-2)27-44-43-26-32(6)25-42(37)49(43)55-52(41)51(35)53(45)57(54(48)47(39)40)56(55)50(44)46/h22-23,25-31,36-40,47-48,51,54H,7-21,24H2,1-6H3/t31-,36+,37?,38+,39-,40+,47-,48+,51?,54-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCC[C@H]1C2=CC=C3[C@@H]4C2=c2c5c1cc(C)cc5c1c5c2=C2C4=C(C=C3CCCC(C)C)[C@@H]3CCC[C@H]4[C@H]3[C@@H]2[C@H](c5cc(c1)C[C@@H](CCC)C)[C@@H]1[C@@H]4CCCC1 |
Number of atoms | 123 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302636 |
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 | 0:10:46 (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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