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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) | 9PEC |
Formula | C264O50C264 |
IUPAC InChI Key | SNJCWDVYEHNVAZ-BEJWYLRDSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@]12CC=Cc3c2c2[C@H]4c5c1ccc1c5[C@@H]5[C@@H]6[C@]4(O)[C@@H]4[C@@H]7c2c(c3)C=C2[C@@]7(O)[C@H]3[C@@]7([C@@H]4C4=C6[C@@]6([C@H]8[C@]5([C@H]5[C@@]1(O)C=C[C@]1(C5=C5[C@H]8[C@]8(C9=C6C6=C%10c%11c%12[C@@]([C@@H]46)([C@H]7[C@@H]4c6c3c(C2)cc2c6C3=C6[C@]4(c%12c4c7c%11[C@@]%11([C@H]%12[C@]%10([C@@H]9[C@H]9C%10=C%13[C@H]%14[C@@]%15([C@H]([C@]5(c5c1ccc1c5[C@H]%15C5=C%15[C@]%14(O)C%14=C%16C%17=C%18C%19=C(C=C%20[C@]%21(C(=C%22C=C[C@]1(O)[C@H]5[C@@H]%22[C@]([C@H]%15%17)(O)[C@H]%19%21)CCC%20)O)C=C1[C@@]%18([C@@H]5[C@H]%16[C@]%15([C@@H]%16[C@H]%14[C@@]%13([C@@H]%13[C@@]9([C@]%12(O)c9c%12C%11=C%11[C@H]7[C@]7(C%14=C%17C%18=C%19c%20c%21[C@]([C@H]3[C@](C2)(O)Cc%21cc2c%20[C@@]3(C%20=C%21[C@H]%22c%23c(c%17c%17[C@@H]7[C@@]7([C@@H]%11[C@@]%11(c%12c%12c%24c9C%13=C%16C9=C%13C%15=C%15[C@@]5(O)C(=CC5=C%15[C@@H]%15[C@@]%13(C%13=C([C@]%249O)C9=C%12[C@]%12(C%11=C%11[C@H]7[C@@H]7c%17c%23[C@H]%16[C@@]%17([C@@H]7[C@@]7([C@@H]%11C%11=C%23[C@]%24([C@H]7C7=C%17[C@]([C@@H]%17[C@@]%16(C%22=C(C%16=CC[C@]%22([C@@H]([C@H]3C(=C[C@@H]%22C)C2)[C@]%21%16O)O)C=C%17)O)(O)C=CC7=C2[C@@H]%24[C@@]3(C7=C%16C%17=C%21[C@@]%22(C%24=C%25[C@@H]([C@@]9([C@H]([C@H]%12%11)[C@]([C@H]%237)(O)[C@H]%17%25)O)C%13=C7[C@@]%15(O)[C@H](C5)C=C([C@]%247O)C=C%22CC5=C%21[C@]7([C@H]%16C(=C3C=C2)C=CC7=C(C5)C)O)O)O)O)O)O)O)O)C1)O)O)[C@@]%19%20O)O)(C%18=C6[C@]4%14O)O)O)O)O)O)O)O)[C@H]8%10)O)O)O)O)O)O)O)O)O)O.CC1=C2C=C[C@H]3c4c2c2=C(C1)CC1=CC5=c6c7[C@H]1c2c1c4c2c4C3=CCc3c4c4c8c2c2c1c7c1c7c6c6=C(C5)C=C5CC9=c%10c%11[C@@H]5c6c5c7c6c7c1c2c1c8c2[C@H]8c4c4c3CC=c3c4c4c8c8c%12c2c2c1c7c1c7c6c6c5c%11c5c%11c%10c%10=C(C9)C=C9CC%13=c%14c%15[C@H]9c%10c9c%11c%10c%11c5c6c5c7c6c7c1c2c1c%12c2c%12c8c8c4c4c3ccc3c4c4c8c8c%12c%12c%16[C@H]2C2=c1c7c1=C7[C@@H]2C2=c%16c%16c%17[C@H]%12c%12c8c8c4c4c3=CCC3=C(C)CC%18=c(c43)c8c3c%12c4c%17=c8c%12[C@@H]%16C%16=C%17[C@@H]%19C%20=C([C@@H]7c7c%21c1c6c1c5c%11c5c6c%10c%10c9c%15c9c(c%14CC=C%13)ccc%11c9c%10c9c6c6c%10c5c1c%21c1c%10[C@H]5C%10=C%13C(=c%14c(c9c%11cc%14)[C@H]6%10)CC=c6c%13c9c5c5c1c7c%20c1c5c5c9c7c6ccc6c7c7c5c5c1=C%19[C@H]1C9=C(C=c(c%12[C@H]%179)cc8Cc4cc3C%18)C=C3C1=C5[C@H]1c7c4c6cccc4CC1=C3)[C@H]2%16.CC1=C2CC=c3c4=C2C2=C(C1)Cc1cc5cc6cc7CC8=C9c%10c7c7c6c6c5c5c1[C@@H]2c1c4[C@@H]2c4c3ccc3c4c4c%11c2c2c1c5c1c6c5c7c6c%10c7c%10[C@@H]9c9c(C8)cc8cc%12cccc%13c%12c%12c8c9c8c%10c9c%10[C@H]7c7c6c6c5c5[C@H]1c2c1c%11[C@@H]2c%11c4c4[C@@H]3C=C[C@@H]3c4c4c%11c%11c%14c2c2c1c5c1c6c5c7c6c%10c7c%10c9c9c8c%12c8c%13ccc%12[C@H]8c9c8c%10c9c%10[C@@H]7c7c6c6[C@@H]5c5c1c2c1c%14c2c%13c%11c%11c4c4C3=CCc3c4c4c%11c%11c%13c%13c%14c2c2c1c5c1c6c5c7c6c%10c7c%10c9[C@H]9c8c%12ccc9c8c%10c9c%10c7c7c6c6c5c5c1c2c1c%14c2c%12c%13c%13c%11c%11c4c4c3ccc3=C(C)CC%14=c(c43)c%11c3=C(C%14)C=C4[C@@H](c%133)c%12c3c%11c2c2c1c5c1c6c5c7c6c%10c7c(c9cc8)ccc8c7c7c6[C@@H]6c5c5c1[C@@H]2c1c%11c(cc3C4)CC2=c1c5c1c6c3c7c4=C(Cc3cc1C2)C=CCc84 |
Number of atoms | 842 |
Net Charge | -50 |
Forcefield | multiple |
Molecule ID | 716842 |
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.