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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) | UO4W |
Formula | C562H73O8 |
IUPAC InChI Key | VMXNBOMUAODJJD-NUNYRFMCSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1c2cc3C=C4Cc5cc6cc7cc8cc9cc%10cc%11cc%12cccc%13c%12c%12c%11c%11c%10c%10c9c9[C@@H]8c8c7c7c6c6c5c5[C@@H]4c4c3c3c2c2c%14c1cc1cc%15cc%16Cc%17cc%18cc%19cc(C)c%20c%21c%19c%19c%18c%18c%17c%17c%16c%16c%15c%15c1c%14c1c%14c2c2c3[C@@H]3c4c4c5c5c6c6c7c7c8c8c9c9c%10c%10c%11c%11c%12c%12c%13ccc%13c%12c%12c%11c%11c%10[C@@]%10(c9c9c8c8c7c7c6c6c5c5c4c4c3c3c2c2c%14c%14c%22c1c%15c1c%16c%15c%17c%16c%18c%17c%19[C@H]%18c%21c(cc%20)c%19c%20c%18c%18c%17c%17c%16c%16c%15c%15c1c%22c1c%21c%14c%14c2=C2[C@H]3c3c4c4c5c5c6c6c7c7c8c8c9c9c%10c%10c%11=C%11[C@H]%12C%12=C%13C=CC%13=C%22C%23=C%24C%25=C%26[C@@H]%27c%28c(c%10c%10c9c9c8c8c7c7c6c6c5c5c4c4c3c3[C@@H]2c2c%14c%14c%21c%21c%29[C@@H]1c%15c1c%16c%15c%17c%16c%18c%17c%20c(cc%19)c%18c%19c%17c%17c%16c%16c%15c%15c1c%29c1c%20c%21c%21c%14c%14c2c2c3c3c4[C@@H]4c5c5c6c6c7c7c8c8c9c9c%10c%28c%10c%28c9c9c8c8c7c7c6[C@H]6C5=c5c4c4[C@@H]3c3c2c2c%14c%14c%21c%21c%20c%20c%29c1c%15c1c%16c%15c%17c%16[C@@H]%19c(cc%18)c%17=CC=C%18[C@@H]%19c%17c%16c%16c%15c%15c1c%29c1c%17c%20c%20c%21c%21c%14c%14c2[C@@H]2c3c3c4c4c5c5c6c6[C@H]7c7c8c8c9c9c%28c%28c([C@@H]%26%10)c%10c%25c%25c([C@H]%24C=C%22)ccc%22c%25c%24c%10c%10c%28c%25c9c9c8c8c7c7c6c6c5c5c4c4c3c3c2c2c%14=C%14[C@@H]%21C%21=c%20c%20c%17c%17c%26c1c%15c1c%16c%19c%15c%16c1c%26c1c%19c%17c%17c%20c%20[C@H]%21C%21=C%14[C@@H]%14c2c2c3c3c4c4c5c5c6c6c7c7c8c8c9c9c%25c%25c%10c%10[C@H]%24c%24c%22C=C[C@H]%22c%24c%24c%10c%10c%25c%25c9c9c8c8c7c7c6[C@H]6c5c5c4c4c3[C@@]3%26[C@@]2(O3)C2=C3c%28c%26c%26[C@H]4c4c5c5c6c6c7c7c8c8c9c9c%25c%25c%10c%10c%24c%24c%22cccc%24cc%10C(=O)c%25cc9cc8cc7cc6Cc5cc4=Cc%26cc%28C[C@@]4([C@@H]3c3c(=C%142)c%21c2c%20c5c%17c6c%19c7c8c1c%16c1=C9[C@@H]%15C%18=CC=C9[C@@H]9c%10c1c8c1c8c7[C@@H]7c6c6c5c5c2c3C(=C[C@@H]5C=C6C=C7[C@@H](c8cc2c1c%10c(C=C9)c(c2)C)C(=O)O)C4)C(=O)O)[C@H]%11C(=C%23%27)[C@H]%12%13)O |
Number of atoms | 643 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613253 |
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.