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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) | V6I2 |
Formula | C454H46O16C240H24 |
IUPAC InChI Key | YNGMOCYFIPBISM-GNRSWZLPSA-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%10c4ccc7c%10c%13c%16c4c%14c7c8c8c1c1c2c2c6c6c%12c%10c%12c%15c%13c9c9c3c3c5c5c%11c4c4c7c7c8c8c1c1c2c2c6c6c%10c%10c%11c%12c%12c%13c%13c9c9c3c3c5c4c4c7c5c8c7c1c1c2c2c6c6c%10c8c%10c%11c%11c%12c%12c%13c%13c9c9c3c4c3c5c4c7c5c1c1c2c2c6c6c8c7c8c%10c%10c%11c%11c%12c%12c%13c%13c9c3c3c4c4c5c5c1c1c2c2c6c6c7ccc8c7c%10c8c%11c9c%12c%10c%13c3c3c4c4c5c5c1c(c2cc6)ccc5c1c4c2c3c%10c3c9c(c8cc7)ccc3c2cc1.OC(=O)[C@@H]1c2ccc3c4c2C2=C5C6=c7c8[C@H]2C1=C1[C@H]2C=CC=C9C2=c2c%10c1c8[C@H]1c8c7c7c%11[C@@H]6c6c%12[C@@H]5C4=c4c(C3)cc3c5c4c%12c4c%12c6c6c%11c%11c%13c7c7c8c8c%14c1c%10c1c%10c2c2[C@H]9[C@@H](C(=O)O)c9c%15c2[C@H]2c%10c%10c%16c1c%14c1c%14c8c8[C@@H]7c7c%13c%13c%17c%11c%11c6c6c%12c%12c%18[C@@H]4c5c4[C@H]5c3ccc3c5c5c%19c4c%18c4c%18c%12c%12c6c6c%11c%11c%17c%17c%20c%13c%13c7c7=C%21[C@H]%22c%13c%13c%20c%20c%23c%17c%17c%11c%11c6c6c%12c%12c%18c%18[C@H]%24c4c%19[C@H]4c%19c5c(c3)c(C(=O)O)c3c%19c5c%19c4c%24c4c%24c%18c%18=C%25[C@@H]%26c%27c(c6c6c%11c%11c%17c%17c%23c%23=C%28[C@H]%20C%20=C%13C%13=C%29C%30=CCC=C%29[C@@H]%29C(=C%22%13)C%13=c%22c%31c%32c(c(c87)c%14c7c8[C@H]1c%16c1c%14c%10c%10c2c2c%15c%15c(c9)ccc9c%15c%15c2c2c%10c%10c%14c%14c%16c1c8c1c(c%327)c7c%31c8c%31c%22C%29=C(C(=O)O)[C@@H]%22c%31c%29c%31c8c8c7c7c1c%16c1c%16c%14c%14[C@H]%10c%10c2c2c%15[C@@H]%15c9cc9c%32c%15c%15c2c2c%10c%10c%14c%14c%16c%16c%33c1c7c1c8c7c%31c(cc%29=CC%22)[C@H](c8c7c7[C@H]1c%33c1c%22c%16c%16c%14c%14c%10c%10c2c2c%15c%15c%32c%29=C%31C%32=C%33C%34=c%35c%36c([C@@H]3C=CC%36=C[C@H]%34C%31=CCc%29c9)c5c3c5c%19c4c4c9c%24[C@H]%25c%19c%24c%26c%25c%26c%27[C@H]6c6c%11c%11c%17c%17c%23C(=CC[C@@H]%17C%17=c%11c%11c6c%26c6c%23c%25c%25c%24c%24c%26c%19[C@@H]9c9c%19[C@@H]4c5c4c(c%353)[C@@H]%33[C@@H]3c5c4c%19c4c%19c9c%26c9c%26c%24c%24c%25c%25c%23c%23c%27[C@H]6C%11=C([C@H]%17C(=O)O)Cc%27ccc%23c6c%25c%11c%24c%17c%26c%23c%24c%25c%26c(c%16c%16c%22c%22c%27c1c7[C@H]1c8ccc7c1c%27c1c8c%22c(c%25%16)c%23c%16c8c([C@@H](c1c7)C(=O)O)c1c(c%17%16)c%11c(C6)cc1)c%14c1c%10c(c2=C3[C@H]%15%32)c5[C@H]4c1c%26c%19[C@H]9%24)CC%28=C([C@H]%20%30)C(=O)O)C(=O)O)[C@@H]%21%13)c%12%18 |
Number of atoms | 780 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719467 |
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.