Molecule Type | heteromolecule |
Residue Name (RNME) | S4FX |
Formula | C35H47N3O4 |
IUPAC InChI Key | VVTNPFCQNZJLDN-JHOUSYSJSA-N |
IUPAC InChI | InChI=1S/C35H47N3O4/c1-6-15-36-30-17-26(23-41-4)16-28(21-30)34(40)38-32(19-25-9-7-12-31(18-25)42-5)33(39)22-37-35(13-14-35)29-11-8-10-27(20-29)24(2)3/h7-12,16-18,20-21,24,32-33,36-37,39H,6,13-15,19,22-23H2,1-5H3,(H,38,40)/t32-,33+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCNc1cc(COC)cc(c1)C(=O)N[C@H]([C@@H](CNC1(CC1)c1cccc(c1)C(C)C)O)Cc1cccc(c1)OC |
Number of atoms | 89 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338042 |
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 | 0:10:00 (hh:mm:ss) |
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