Molecule Type | heteromolecule |
Residue Name (RNME) | 3EJ2 |
Formula | C27H48N6O5S |
IUPAC InChI Key | UBTQHIZQRBNUCI-LILSUDLASA-N |
IUPAC InChI | InChI=1S/C27H48N6O5S/c28-14-6-5-7-18(17-25(36)33-21-10-3-1-8-19(21)26(29)37)31-27(38)20-9-2-4-11-22(20)32-24(35)12-15-30-23(34)13-16-39/h18-22,39H,1-17,28H2,(H2,29,37)(H,30,34)(H,31,38)(H,32,35)(H,33,36)/t18-,19+,20-,21-,22+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)CCNC(=O)CCS)CC(=O)N[C@H]1CCCC[C@H]1C(=O)N |
Number of atoms | 87 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 226515 |
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 | 0:06:28 (hh:mm:ss) |
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