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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | PJGN |
Formula | C394H54C224H28 |
IUPAC InChI Key | MRIOMRYTVLHAQA-RNOGAKBLSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1cc2c3ccc4c5c3c3c6c2c2c1c1ccc7c8c1c1c2c2c6c6c9c3c3c5c5c%10c4ccc4c%10c%10c%11c5c5c3c3c9c9c%12c6c6c2c2c1c1c8c8c%13c7ccc7c%13c%13c%14c8c8c1c1c2c2c6c6c%12c%12c%15c9c9c3c3c5c5c%11c%11c%16c%10c%10c4ccc4c%10c%10c%16c%16c%17c%11c%11c5c5c3c3c9c9c%15c%15c%18c%12c%12c6c6c2c2c1c1c8c8c%14c%14c%19c%13c%13c7ccc4c%13c%10c%19c%16c4c%14c7c8c8c1c1c2c2c6c6c%12c%10c%18c%12c%13c%15c%14c9c9c3c3c5c5c%11c%11c%17c4c4c7c7c8c8c1c1c2c2c6c6c%10c%10c%12ccc%13c%12c%14c%13c9c9c3c3c5c5c%11c4c4c7c7c8c8c1c1c2c(c6cc%10)ccc1c1c8c2c7c6c4c5c4c3c3c9c(c%13cc%12)ccc3c3c4c6c(c2cc1)cc3.CC1=C2CC3=CCc4c5=C3[C@H]3C2=C2[C@H]6C1=C1C=Cc7c8[C@H]1c1c6c6c9[C@H]2c2c3c3c5c5c%10c4Cc4ccc%11c%12c4c%10c4c%10c5c5c3c3c2c2c9c9c%13c6c6c1c1c8c8c(c7)c7ccc%14c%15c7c7c8c8c1c1c6c6c%13c%13c%16c9c9c2c2c3[C@@H]3c5c5c%10c%10c%17c4c%12c4c%12c%11c(C)c%11cc%18CC=c%19c%20c%18c%18c%11c%12c%11c%12c4c%17c4c%17c%10c%10c5c5c3c3c2c2c9c9[C@@H]%16c%16c%21c%13c%13c6c6c1c1c8c8c7c7c%15c%15c(c%14)c%14ccc%22c%23c%14c%14c%15c%15c7[C@@H]7c8c8c1c1c6c6c%13c%13c%21c%21c%24c%16c%16c9c9[C@H]2c2c3c3c5c5c%10c%10c%17c%17c%25c4c%12c4c%12c%11c%18c%11c%20c%18c%20c%19cc%19C=CC%26=C%27C(=c(c%22)c%22=C%28[C@@H]%29c%30c(c%14c%14c%15c%15c7c7[C@H]8c8c1c1[C@H]6c6c%13c%13c%21c%21cc%24c(=C)c%16c%16c9c9c2c2c3c3c5c5c%10c%10c%17c%17c%24c%25c4c4c%25c%12c%11c%11c%18c%12c%18c%20c%19[C@H]%26C%19=C([C@H]%27%28)[C@@H]%20C%29=c%26c%27c%30c%14c%14c%15c%15c7c7c8c8c1c1=C%28[C@H]%29c8c8c7c7c%15[C@H]%15c%14c%27c%14c%27c%15c%15c7c7c8c(=C%29CC=C%28Cc(c61)c%13cc%21)c(=C)c1c7c6c%15c7c%27c8c%13c%14c%26c%14c%20c(c%18%19)c%15c%18c%14c%13[C@@H]%13c%14c8c8c7c7c6c(C1)ccc7c1c8c6c%14c7c8c%14c%19c(c%25c%11c(c%12%15)c%19c%18c%138)c8c4c%24c4c%11c%17c%12c%10c%10c5c5c3c(c2cc9cc%16)ccc5Cc%10c2c%12c3c%11c5c9c4c8c%14c4c9[C@@H](C(=C)c5cc3cc2)c2c(c74)c6c(cc2)C1)c%23%22)C |
Number of atoms | 700 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719528 |
Visibility | Public |
Molecule Tags |
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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.