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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) | 2QAN |
Formula | C466H37He2N2O3 |
IUPAC InChI Key | BBZVVCJOMKZJFO-ZRYMUHOFSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C[C@H](CC[C@@H](N([He])[He])OC(=O)[C@]12[C@H]3[C@@H]4C=Cc5c3c3c6[C@H]1[C@H]1[C@@H]7C8=C9[C@@H]%10[C@H]1C1=c%11c%12c%10c%10c%13[C@@H]9c9c%14[C@@H]8[C@H]8[C@H]%15[C@@H]7c6c6c7[C@@H]3c3c5c(C)c5ccc%16c%17c5c3c3c7c5c7c6=C%15[C@@H]6[C@@H]%15[C@H]8c8c%14c%14c%18c%19c8c8c%15c%15[C@H]%20C6=c7c6=C7C%20=C%20c%21c%15c%15c8c8c%19c%19c%22c%18c%18c%23c%14c9c9c%13c%13c%14c%10c%10c%12c%12c%24c%11C%11=C([C@@H]21)[C@H]4C=C[C@@H]%11c1c%24c2c4c%12c%11c%10c%10c%14c%12c%14c%13c%13c9c%23c9c%23c%18c%18c%22c%22c%24c%19c%19c8c8c%15c%15c%21c%21c%25[C@@H]%20C%20=c%26c%27c%28=C([C@H]%29c6c5c5c3c%17c3c6c%16ccc%16c6c6c%17c3[C@H]5C%29=c3c%17c5c%17c6c6c%16cc%16ccc%29c%30c%31c%32c%33=C([C@@H]%11c%11c%10c%10c%12c%12c%34c%14c%14c%13c9c9c%13c%23c%23c%18c%18c%22c%22c%35c%24c%24c%19c%19c8c8c%15c%15c%21c%21c%36c%25c%26c%25c%26c%27c%27c(c%283)c5c3c5c%17c%17c6c%16c%29c6c%31c%16c%33c%11c%11c%10c%10c%12c%12c%28c%34c%29c%14c9c9c%14c%13c%13c%23c%23c%18c%18c%22c%22c%31c%35c%33c%24c%24c%19c%19c8c8c%15c%15c%21c%21c%34c%36c%25c%25c%35c%26c%26c%27c3c3c%27c(c%10c%10c%11c%16c(c5c3%10)c%176)c%12c3c5c%28c6c%29c9c9c%10c%14c%11c%13c%12c%23c%13c%18c%14c%22c%16c%17c%31c%18c%33c%22c%24c%23c%19c%19c8c8c%15c%15c%21c%21c%24c%34c%25c%25c(c%35c3c%26%27)c5c3c6c9c5c6c%10c9c%11c%10c%12c%11c%13c%12c%14c%13c%16c%14c%16c%17c%17c%18c%18c%22c%22c%23c%23c%19c%19c8c8c%15c%15c%21c%21c%26c%24c%25c3c5c%26c3c6c5c9c6c%10c9c%11c%10c%12c%11c%13c%12c%14ccc%16cc%17c%13c%18c%14c%22c%16c%23c%17c%19c%18c8c8c%15c%15c%21c3c3c5c5c6c6c9c9c%10c(c%11cc%12)Cc%10c9[C@@H]9c6c6c5c5c3c%15c3c8c8c%18c%11c%17c%12[C@H]%16c(c%14cc%13)ccc%12[C@H]([C@@H]%11[C@H]%11c8c8c3c5c3c6c(c9cc%10)ccc3c8C=C%11)C)[C@H]4C(=c%32cc%30)Cc2cc1)[C@H]7%20)N |
Number of atoms | 510 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 540591 |
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.