Molecule Type | heteromolecule |
Residue Name (RNME) | J7IK |
Formula | C23H36 |
IUPAC InChI Key | PNEGGJHLXGCZNS-FORLXOICSA-N |
IUPAC InChI | InChI=1S/C23H36/c1-3-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(4-2)7-11-20/h6-7,10-11,19,21-23H,3-5,8-9,12-17H2,1-2H3/t19-,21-,22-,23+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@@H](CC1)c1ccc(cc1)CC |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670856 |
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 | 0:04:24 (hh:mm:ss) |
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