Molecule Type | heteromolecule |
Residue Name (RNME) | LWSC |
Formula | C60H92N10O10 |
IUPAC InChI Key | QIUUPGQDMABREY-IYBPPBGTSA-N |
IUPAC InChI | InChI=1S/C60H92N10O10/c1-42(62-24-3-13-52(62)72)34-44(64-26-5-15-54(64)74)36-46(66-28-7-17-56(66)76)38-48(68-30-9-19-58(68)78)40-50(70-32-11-21-60(70)80)41-49(69-31-10-20-59(69)79)39-47(67-29-8-18-57(67)77)37-45(65-27-6-16-55(65)75)35-43(63-25-4-14-53(63)73)22-33-61-23-2-12-51(61)71/h42-50H,2-41H2,1H3/t42-,43-,44-,45+,46+,47-,48-,49+,50+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](N1CCCC1=O)C[C@@H](C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)CCN1CCCC1=O)N1CCCC1=O |
Number of atoms | 172 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310077 |
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 | 0:30:10 (hh:mm:ss) |
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