Molecule Type | heteromolecule |
Residue Name (RNME) | RS3V |
Formula | C29H42ClN3O3 |
IUPAC InChI Key | ZOTFVXSUKFCDFO-QGUKFAFCSA-N |
IUPAC InChI | InChI=1S/C29H43ClN3O3/c1-20(2)23-12-9-11-22(15-23)18-31-19-26(34)25-14-21(3)10-7-5-4-6-8-13-36-28-17-24(29(35)32-25)16-27(30)33-28/h9,11-12,15-16,20-21,25-26,31,34H,4-8,10,13-14,17-19H2,1-3H3,(H,32,35)/t21-,25+,26-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1CCCCCCCOC2=[N]=C(C=C(C(=O)N[C@@H](C1)[C@@H](CNCc1cccc(c1)C(C)C)O)C2)Cl |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338014 |
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 | 0:08:31 (hh:mm:ss) |
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