Molecule Type | heteromolecule |
Residue Name (RNME) | KITW |
Formula | C47H37NS |
IUPAC InChI Key | KGEDWSFBUFUPBR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C47H38NS/c1-3-5-6-18-49-19-7-9-25-20-28-15-17-32-30(8-4-2)31-16-14-24-10-11-26-21-27-12-13-29-23-48-34-22-33(25)42-38(28)41(32)45-40(31)35(24)36(26)44-37(27)39(29)43(34)46(42)47(44)45/h10-16,20-23,43H,3-9,17-19H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCSCCCc1cc2=CCc3c4c2c2c1=CC1=[N]=Cc5c6[C@@H]1c2c1c4c2c(c3CCC)ccc3c2c2c1c6c(cc5)cc2cc3 |
Number of atoms | 86 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 26425 |
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 | 0:14:54 (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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