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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) | VKZW |
Formula | C800H40O40 |
IUPAC InChI Key | GQQNDKMWTKUFTR-UHFFFAOYSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)c1cc2c3c4c1c1ccc5c6c1c1c4c4c7c3c3c8c2cc(C(=O)O)c2c8c8c9c3c3c7c7c%10c4c4c1c1c6c6c%11c5c(cc5c%11c%11c%12c6c6c1c1c4c4c%10c%10c%13c7c7c3c3c9c9c%14c8c8c2ccc2c8c8c%14c%14c%15c9c9c3c3c7c7c%13c%13c%16c%10c%10c4c4c1c1c6c6c%12c%12c%17c%11c%11c5cc(C(=O)O)c5c%11c%11c%17c%17c%18c%12c%12c6c6c1c1c4c4c%10c%10c%16c%16c%19c%13c%13c7c7c3c3c9c9c%15c%15c%20c%14c%14c8c8c2c(cc2c8c8c%14c%14c%20c%20c%21c%15c%15c9c9c3c3c7c7c%13c%13c%19c%19c%22c%16c%16c%10c%10c4c4c1c1c6c6c%12c%12c%18c%18c%23c%17c%17c%11c%11c5ccc5c%11c%11c%17c%17c%23c%23c%24c%18c%18c%12c%12c6c6c1c1c4c4c%10c%10c%16c%16c%22c%22c%25c%19c%19c%13c%13c7c7c3c3c9c9c%15c%15c%21c%21c%26c%20c%20c%14c%14c8c8c2cc(C(=O)O)c2c8c8c%14c%14c%20c%20c%26c%26c%27c%21c%21c%15c%15c9c9c3c3c7c7c%13c%13c%19c%19c%25c%25c%28c%22c%22c%16c%16c%10c%10c4c4c1c1c6c6c%12c%12c%18c%18c%24c%24c%29c%23c%23c%17c%17c%11c%11c5c(cc5c%11c%11c%17c%17c%23c%23c%29c%29c%30c%24c%24c%18c%18c%12c%12c6c6c1c1c4c4c%10c%10c%16c%16c%22c%22c%28c%28c%31c%25c%25c%19c%19c%13c%13c7c7c3c3c9c9c%15c%15c%21c%21c%27c%27c%32c%26c%26c%20c%20c%14c%14c8c8c2ccc2c8c8c%14c%14c%20c%20c%26c%26c%32c%32c%33c%27c%27c%21c%21c%15c%15c9c9c3c3c7c7c%13c%13c%19c%19c%25c%25c%31c%31c%34c%28c%28c%22c%22c%16c%16c%10c%10c4c4c1c1c6c6c%12c%12c%18c%18c%24c%24c%30c%30c%35c%29c%29c%23c%23c%17c%17c%11c%11c5cc(C(=O)O)c5c%11c%11c%17c%17c%23c%23c%29c%29c%35c%35c%36c%30c%30c%24c%24c%18c%18c%12c%12c6c6c1c1c4c4c%10c%10c%16c%16c%22c%22c%28c%28c%34c%34c%37c%31c%31c%25c%25c%19c%19c%13c%13c7c7c3c3c9c9c%15c%15c%21c%21c%27c%27c%33c%33c%38c%32c%32c%26c%26c%20c%20c%14c%14c8c8c2c(cc2c8c8c%14c%14c%20c%20c%26c%26c%32c%32c%38c%38c%39c%33c%33c%27c%27c%21c%21c%15c%15c9c9c3c3c7c7c%13c%13c%19c%19c%25c(c%31cc%37)c(cc%19c%19c%13c%13c7c7c3c3c9c9c%15c%15c%21c%21c%27c%25c%33c%27c%39c%31c%33c%38c%37c%32c%32c%26c%26c%20c%20c%14c%14c8c8c2cc(C(=O)O)c2c8c8c%14c%14c%20c%20c%26c%26c%32c%32c%37c%37c%33c%33c%38c%39c%40c(c%36c%36c%30c%30c%24c%24c%18c%18c%12c%12c6c6c1c1c4c4c%10c%10c%16c%16c%22c(c%28cc%34C(=O)O)cc(c%16c%16c%10c%10c4c4c1c1c6c6c%12c%12c%18c%18c%24c%22c%30c%24c%36c%40c%28c%30c%24c%24c%22c%22c%18c%18c%12c%12c6c6c1c1c4c(c%10cc%16)c(cc1c1c6c4c%12c6c%18c%10c%22c%12c%24c%16c%30c%18c(c%38%28)c%22c%33c%31c%24c%27c%27c%25c%25c%21c%21c%15c%15c9c9c3c3c7c(c%13c(c%19)C(=O)O)ccc3c3c9c7c%15c9c%21c%13c%25c%15c%27c%19c%24c%22c%21c%18c%18c%16c%16c%12c%12c%10c%10c6c(c4c(c1)C(=O)O)ccc%10c1c%12c4c%16c6c%18c%10c%21c%19c%12c%15c%15c%13c%13c9c(c7cc3C(=O)O)cc(c%13c3c%15c7c%12c%10c9c6c(c4cc1C(=O)O)cc(c9c7cc3)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c1c%35c3c%29c4c%23c6c%17c7c%11c9c5ccc2c9c8c7c%14c6c%20c4c%26c3c%32c1c%37%39)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O |
Number of atoms | 880 |
Net Charge | -20 |
Forcefield | multiple |
Molecule ID | 1087219 |
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.