Molecule Type | heteromolecule |
Residue Name (RNME) | CI7C |
Formula | C55H34OS |
IUPAC InChI Key | YSNDHFQXGUCMIB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C55H36OS/c1-3-5-6-7-9-24-18-34-35(56)21-28-16-27-17-29-22-37-49-48-36(57-37)15-13-23-10-11-25-19-32-31(8-4-2)33-20-26-12-14-30(24)44-40(26)53-46(33)55-45(32)52(39(25)38(23)48)54(49)43(29)51(55)42(27)50(53)41(28)47(34)44/h10-22,47,53,56H,3-9H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC1=c2ccc3=Cc4c5[C@H]6c3c2[C@H]2C(=C1)C(=Cc1c2c6c2c(c1)cc1c3c2c5c2c(c4CCC)cc4c5c2c3c2c(c1)sc1c2c5c(cc4)cc1)O |
Number of atoms | 91 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366305 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 0:09:04 (hh:mm:ss) |
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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.
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