Molecule Type | heteromolecule |
Residue Name (RNME) | LXAQ |
Formula | C54H33NS |
IUPAC InChI Key | RMAOOSPIZSPWMA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C54H34NS/c1-3-5-6-7-9-23-18-24-10-11-25-19-28-22-34-46-52-41(28)49-38(25)37(24)42-29(23)14-12-26-20-31-30(8-4-2)32-21-27-13-16-35-47-40(27)51(44(32)53(52)43(31)50(49)39(26)42)54(46)45-33(55-34)15-17-36(56-35)48(45)47/h10-21H,3-9,22H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCc1cc2ccc3c4c2c2c1ccc1c2c2c4c4c(c3)CC3=[N]=c5c6c7c3c4c3c2c(c1)c(CCC)c1c3c7c2c(c1)ccc1c2c6c(s1)cc5 |
Number of atoms | 89 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366412 |
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 | 0:14:11 (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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