Molecule Type | heteromolecule |
Residue Name (RNME) | GC2A |
Formula | C57H63NS |
IUPAC InChI Key | AZBKQIUQLDSXQD-MPOOLOBSSA-N |
IUPAC InChI | InChI=1S/C57H64NS/c1-5-6-7-8-9-10-13-16-19-32(2)20-17-14-11-12-15-18-21-37-29-38-31-39-34(4)28-43-51-48(39)54-47(38)56-52-44(59-57(37)56)25-23-36-30-41-40-27-33(3)26-35-22-24-42(58-43)50(45(35)40)55(51)49(41)53(54)46(36)52/h23,25,28-33,35,44H,5-22,24,26-27H2,1-4H3/t32-,33+,35-,44?/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCC[C@H](CCCCCCCCc1cc2cc3c(C)cc4=[N]=C5c6c7c4c3c3c2c2c1S[C@H]1c2c2c3c7c(cc2C=C1)c1c6[C@H](CC5)C[C@@H](C1)C)C |
Number of atoms | 122 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302663 |
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 | 0:06:09 (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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