Molecule Type | heteromolecule |
Residue Name (RNME) | STTL |
Formula | C70H105N5O5S5 |
IUPAC InChI Key | LHONYBWYWASESC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C70H105N5O5S5/c1-6-11-16-21-26-36-71-61(76)31-41-81-56-46-52-58(83-43-33-63(78)73-38-28-23-18-13-8-3)48-54-60(85-45-35-65(80)75-40-30-25-20-15-10-5)50-55-59(84-44-34-64(79)74-39-29-24-19-14-9-4)49-53-57(47-51(56)66-67(52)69(54)70(55)68(53)66)82-42-32-62(77)72-37-27-22-17-12-7-2/h46-50H,6-45H2,1-5H3,(H,71,76)(H,72,77)(H,73,78)(H,74,79)(H,75,80) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCNC(=O)CCSc1cc2c(SCCC(=O)NCCCCCCC)cc3c4c2c2c1cc(SCCC(=O)NCCCCCCC)c1c2c4c(c(c1)SCCC(=O)NCCCCCCC)cc3SCCC(=O)NCCCCCCC |
Number of atoms | 190 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 27018 |
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 | 0:36:03 (hh:mm:ss) |
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