Molecule Type | heteromolecule |
Residue Name (RNME) | _MKZ |
Formula | C81H112N4 |
IUPAC InChI Key | UBFFKPZCAQKSQC-TVHXGCNTSA-N |
IUPAC InChI | InChI=1S/C81H112N4/c1-82(2,3)56-32-18-13-14-28-52-80(53-29-15-19-33-57-83(4,5)6)76-60-68(64-36-24-22-25-37-64)44-48-72(76)74-50-46-70(62-78(74)80)66-40-42-67(43-41-66)71-47-51-75-73-49-45-69(65-38-26-23-27-39-65)61-77(73)81(79(75)63-71,54-30-16-20-34-58-84(7,8)9)55-31-17-21-35-59-85(10,11)12/h22-27,36-51,60-63H,13-21,28-35,52-59H2,1-12H3/t80-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[N](CCCCCC[C@@]1(CCCCCCC[N](C)(C)C)c2cc(ccc2c2c1cc(cc2)c1ccc(cc1)c1ccc2c(c1)C(CCCCCC[N](C)(C)C)(CCCCCC[N](C)(C)C)c1c2ccc(c1)c1ccccc1)c1ccccc1)(C)C |
Number of atoms | 197 |
Net Charge | 4 |
Forcefield | multiple |
Molecule ID | 5939 |
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 | 2:03:44 (hh:mm:ss) |
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