Molecule Type | heteromolecule |
Residue Name (RNME) | 2J8M |
Formula | C24H32N2O7S |
IUPAC InChI Key | VWLBGMPHJGNPSS-VUOPWYINSA-N |
IUPAC InChI | InChI=1S/C24H32N2O7S/c1-3-4-5-12-17-25-34(30,31)19-14-11-15-22(2)26-23(28)20-33-24(29)16-10-8-6-7-9-13-18-32-21-27/h6-11,13-16,18-19,21,25H,3-5,12,17,20H2,1-2H3/b8-6+,9-7+,15-11+,16-10+,18-13+,19-14+,26-22+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCNS(=O)(=O)/C=C/C=C/C(=N/C(=O)COC(=O)/C=C/C=C/C=C/C=C/OC=O)/C |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1652502 |
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 | 0:04:05 (hh:mm:ss) |
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