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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) | 3T7N |
Formula | 42C2H3O2O372S132 |
IUPAC InChI Key | FPYACTJICXHVFI-CFCKCXODSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=[S@@]1O[S]23(O)O[S]45(O)OS67(O4)(O[S@]4(O[S]8(O1)(O)O[S]1(O8)(O)O[S]89(O)O[S]%10%11(O)O[S@](=O)O[S]%12%13(O[S]%14(O[S@@](O8)(O9)O)(O[S]89(O[S@](O1)(O)O[S]1(O[S]%15(O[S]%16%17(O[S](O2)(O3)(O)O[S@]2(O)OS3(O%16)(O%17)(O)O[S]%16(O3)(O)O[S]3%17(O[S@](=O)O[S]%18(O2)(O)O[S]2(O%18)(O[S]%18%19(O[S]%20%21(O[S](O5)(O)(O[S@](=O)O[S]5%22(O[S](O6)(O7)(O[S]6(O4)(O)O[S]4(O6)(O)O[S@](=O)O[S]67(O)O[S]%23(O6)(O[S@@]6(O[S](O5)(O%22)(O)O[S]5(O)(O[S]%22%24(O[S]%25(O[S](O[S@](=O)O%21)(O)(O[S]%21(O[S@@](O%18)(O%19)O)(O)O[S]%18%19(O[S@@](O2)(O)O[S]2(O)(O[S]%26(O2)(O[S]2%27(O[S](O3)(O%17)(O)O[S@@]3(O)OS%17(O2)(O%27)(O)O[S]2(O%17)(O)O[S]%17%27(O[S@@](=O)O[S]%28(O3)(O)O[S]3(O[S]%29%30(O[S]%31(O[S](O%16)(O[S@@](=O)O%15)(O)O%31)(O)O[S@](=O)O[S]%15(O[S](O9)(O%14)(O)O%15)(O)O[S]9(O)(O[S@](O%29)(O%30)O)O[S]%14%15(O)O[S]%16(O)(O[S]%29(O%16)(O)O[S@](=O)O[S]%16%30(O[S]%31(O[S@](=O)O[S]%32(O[S]%33%34(O[S](O%12)(O%13)(O)O[S]%12(O%34)(O)O[S]%13%34(O[S]%35(O[S@](=O)O[S](O%10)(O%11)(O)O[S]%10(O4)(O)OS4%11(O%10)(O)O[S](O4)(O%35)(O)O[S]4(O[S@@](O7)(O%11)O)(O)O[S]7(O4)(O)O[S@@](=O)O[S]4(O[S](O[S@](O%12)(O%34)O)(O[S]%10(O[S@](O%33)(O)O%10)(O)O%31)(O)O4)(O)O[S@@]4(OS%10%11%12(O[S](O7)(O[S]7%31(O[S](O[S]%33(O%23)(O)O[S@@](O%24)(O%33)O)(O)(O[S@@](=O)O[S]%23(O%22)(O)O[S]%22(O%23)(O)O[S]%23%24(O[S]%33(O[S](O%21)(O%19)(O)O%33)(O)O[S@](=O)O[S]%19(O[S](O[S@](=O)O%26)(O2)(O)O%19)(O)O[S]2(O[S@](O%23)(O)O2)(O)O[S]2%19(O[S@]%21(O[S](O%22)(O%24)(O)O[S]%22(O)(O[S](O[S@@](=O)O%31)(O%22)(O)O[S](O%11)(O%12)(O)O[S]%11(O4)(O)O[S]4(O[S]%12(O%30)(OS%22%23(O[S](O%29)(O)(O%22)O[S](O%17)(O%27)(O)O[S@@](O%23)(O)O[S](O2)(O%19)(O)O[S@@](=O)O4)(O)O%12)O)(O%11)O)O%21)O)O)O)O7)O)(O)O%10)O)O)(O)O%13)O)O)(O[S](O9)(O%14)(O)O%32)O)(O)O%16)O)O[S@@](O%15)(O3)O)O)(O%28)O)O)O)O)O%18)O)O%25)(O5)O)O)O6)O)O)O)O)O%20)O)O)O)O)O)(O)O1)(O)O8)O)O)O)O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O |
Number of atoms | 798 |
Net Charge | -42 |
Forcefield | multiple |
Molecule ID | 355400 |
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.