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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) | FIA9 |
Formula | C803H40O46 |
IUPAC InChI Key | QAEDBQPICTYRGE-HLMWYWHKSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)C1=Cc2c3[C@@H]4C1=C1C=CC5=C6[C@@H]1c1c4c4c7c3[C@H]3c8c2C=C(C(=O)O)[C@@H]2c8c8c9c3c3c7c7[C@@H]%10c4c4c1c1c6c6c%11[C@H]5C(=Cc5c%11c%11c%12c6c6c1c1c4c4c%10c%10c%13c7c7c3c3c9c9c%14c8[C@H]8C2=CCC2=C8c8c%14[C@@]%14(c%15c9[C@@H]9c3c3c7c7c%13c%13c%16c%10c%10c4[C@@H]4c1c1c6c6[C@H]%12c%12c%17c%11c%11c5CC(=C5[C@@H]%11c%11c%17c%17c%18c%12c%12c6c6c1c1c4c4c%10=C%10[C@@H]%16c%16c%19c%13c%13c7C7=C%20[C@@H]%21c%13c%13c%19c%19c%22c%16c%16[C@H]%10c%10c4c4c1c1c6c6c%12c%12c%18c%18c%23c%17c%17c%11c%11c5ccc5[C@@H]%11c%11c%17c%17c%23c%23c%24c%18c%18c%12c%12c6[C@H]6c1c1c4c4c%10c%10c%16c%16c%22c%22c%25c%19c%19c%13[C@H]%13C%21=c%21c%26c%20c%20c([C@H]37)c9c3c%15c7c9c%14c%14c8=C8[C@@H]2C(=CC2=C8[C@@H]8c%14c%14c9c9c%15c7c7c3c%20c3c%26[C@@]%20(c%26c%21c%21c%13c%13c%19c%19c%25c%25c%27c%22c%22c%16c%16c%10c%10c4c4c1c1c6c6c%12c%12c%18c%18c%24[C@@H]%24c%28c%23c%23c%17c%17c%11c%11=C%29C(=C[C@@H](c5%11)C(=O)O)[C@H]5C=C(C(=O)O)[C@H]%11c%30c5c5[C@@H]%29c%17c%17c%23c%23c%28c%28c%29c%24c%24c%18c%18c%12c%12c6c6c1c1c4c4c%10c%10c%16c%16c%22c%22c%27c%27c%31c%25c%25c%19c%19c%13c%13c%21c%21c%26c%26c%32c%20c%20c3c7c3c%15c7c%15c9[C@H]9c%14c%14c8c8[C@@H]2C=C(C(=O)O)[C@@H]2c8c8c%14c%14c9c9c%15c%15c%33c7c7c3c%20c3c%32=C%20[C@@H]%32c%26c%26c%21c%21c%13c%13c%19c%19c%25c%25c%31c%31c%34c%27c%27c%22c%22c%16[C@@H]%16c%10c%10c4c4c1c1c6c6c%12=C%12[C@H]%18c%18c%24c%24c%29c%29c%35c%28c%28[C@H]%23c%23c%17c5c5c%30c%17c%30c%11ccc%11c%30c%30[C@H]%36c%17c%17c5c%23c5c%28c%23c%35c%28[C@H]%35c%29c%29c%24c%24c%18c%18[C@@H]%12c%12c6c6c1c1c4c4c%10c%10c%16c%16c%22c%22c%27[C@H]%27c%34c%34c%37c%31c%31c%25c%25[C@@H]%19c%19c%13c%13c%21c%21c%26c%26c%32c%32c%38[C@@H]%20c%20c3c7c3c%33[C@H]7c%33c%15c%15c9c9c%14c%14c8c8[C@H]2C=Cc2c8c8c%14c%14c9c9c%15c%15c%33c%33c%39c7c7c3c%20c3c%38c%20c%38c%32c%32c%26c%26c%21c%21[C@]%13(c%13c%19c%19c%25c(c%31cc%37)c(cc%19[C@H]%19c%13c%13=C(C(=C%19)C(=O)O)[C@@H]%19c%25c(c%21%13)c%26[C@H]%13c%32c%21c%38c%26[C@H]%31c%20c%20c3c7c3c%39c7c%32c%33c%33[C@@H]%15c%15c9c9c%14c%14c8c8c2c(cc2c8[C@@H]8c%14c%14c9[C@@H]9c%15c%15c%33c%33c%32c%32c%37c7c7c3c%20c3c%31c%20c%31c%26c%26c%21c%21c%13c%25[C@@H](C=C%19)c%13c%21c%19c%26c%21c%31c%25c%26c%20c%20c3c7c3c%37c7c%31c%32c%32c%33c%33[C@@H]%15C%15=C9c9c%14c%14C8=C8[C@@H]2C=C(C(=O)O)[C@@H]%11[C@H]8c%30c%14c2c9c8[C@H]%15c9c%33c%11c%32c%14c%31c%15c%30c%31c%32c(c%35c%33c%29c%29c%24c%24c%18c%18c%12c%12c6[C@H]6c1c1c4c4c%10c%10c%16c%16c%22=C(C%27=C[C@H]%34C(=O)O)CC(=c%16c%16c%10[C@@H]%10c4c4c1c1c6c6c%12c%12c%18c%18c%24c%22c%29c%24c%33c%32c%27c%29c%24c%24c%22c%22c%18c%18c%12c%12c6[C@H]6c1c1c4[C@@H](C%10=CC%16)C(=C[C@H]1C1=C6C4=c%12c6[C@H]%18c%10c%22c%12c%24c%16c%29c%18c(c%30%27)c%22c%15[C@H]7c7c3c%20c3c%26[C@@H]%15c%20c%25c%24c%21c(c%19cc%13C(=O)O)cc(c%24c%13c%20[C@H]%19c%20c%15c%15c3c7c%22c3c%18c7c%16c%16c%12c%12c%10c%10c6[C@H]([C@@H]4C(=C1)C(=O)O)C=Cc%10c1[C@H]%12c4c%16c6c7c(c%153)c%20[C@H]3c6c(c4cc1C(=O)O)C=C(C3=C%19CC%13)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c1c%28c3c%23c4c5c%17c(c%362)c8c4c9c3c%11c1c%14%31)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O |
Number of atoms | 889 |
Net Charge | -23 |
Forcefield | multiple |
Molecule ID | 1087371 |
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.