Molecule Type | heteromolecule |
Residue Name (RNME) | G2EC |
Formula | C34H34N4O6S |
IUPAC InChI Key | KPQTWMKTWJUMGW-AZGAKELHSA-N |
IUPAC InChI | InChI=1S/C34H34N4O6S/c39-33-8-4-7-29-26-17-24(21-38(29)33)20-37(22-26)30-11-9-25(34(40)35-14-13-23-5-2-1-3-6-23)18-28(30)36-45(41,42)27-10-12-31-32(19-27)44-16-15-43-31/h1-12,18-19,24,26,36H,13-17,20-22H2,(H,35,40)/t24-,26+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)NCCc1ccccc1 |
Number of atoms | 79 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249832 |
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 | 0:04:04 (hh:mm:ss) |
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