Molecule Type | heteromolecule |
Residue Name (RNME) | 1GUO |
Formula | C49H47N12O2 |
IUPAC InChI Key | NZDMZQZJNZNKNY-QMFBRWSVSA-N |
IUPAC InChI | InChI=1S/C49H48N12O2/c62-49(63)48-35-60-32-45-20-43-19-44(21-45)31-57-10-8-55-28-41-16-40-17-42(18-41)29-58-11-12-59-33-47-22-36(1-2-46(47)34-61-48)23-50-3-4-51-24-37-13-38(25-52-5-6-53-27-40)15-39(14-37)26-54-7-9-56-30-43/h1-2,13-34,48H,3-12,35H2,(H,62,63)/b50-23+,51-24+,52-25+,53-27+,54-26+,55-28+,56-30-,57-31+,58-29+,59-33+,60-32-,61-34+/t48-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@H]1C/N=C\c2cc3/C=N\CC/N=C/c4cc5/C=N/CC/N=C/c6ccc(/C=N/1)c(/C=N/CC/N=C/c1cc(/C=N/CC/N=C/c(c2)c3)cc(c1)/C=N/CC/N=C\c(c4)c5)c6 |
Number of atoms | 110 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 701745 |
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 | 0:12:03 (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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