Molecule Type | heteromolecule |
Residue Name (RNME) | PT4I |
Formula | C37H48N4O2 |
IUPAC InChI Key | HHJNYBVNDNAZNZ-PSXMRANNSA-N |
IUPAC InChI | InChI=1S/C37H48N4O2/c1-26(2)36(41-35(42)22-21-34-29(12-7-23-38)19-17-28-11-4-6-15-32(28)34)37(43)40-25-9-13-30-20-18-27-10-3-5-14-31(27)33(30)16-8-24-39/h3-6,10-11,14-15,17-20,26,36H,7-9,12-13,16,21-25,38-39H2,1-2H3,(H,40,43)(H,41,42)/t36-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCc1ccc2c(c1CCC(=O)N[C@@H](C(=O)NCCCc1ccc3c(c1CCCN)cccc3)C(C)C)cccc2 |
Number of atoms | 91 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249279 |
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 | 0:04:08 (hh:mm:ss) |
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