Molecule Type | heteromolecule |
Residue Name (RNME) | 1XFL |
Formula | C30H45N3O2 |
IUPAC InChI Key | JTZVFMSEHYPHPL-LDVROUIZSA-N |
IUPAC InChI | InChI=1S/C30H46N3O2/c1-22(2)25-13-10-12-24(18-25)20-31-21-29(34)28-17-23(3)11-8-6-4-5-7-9-14-27-19-26(15-16-32-27)30(35)33-28/h10,12-13,16,18-19,22-23,28-29,31,34H,4-9,11,14-15,17,20-21H2,1-3H3,(H,33,35)/t23-,28+,29-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1CCCCCCCCC2=[N]=CCC(=C2)C(=O)N[C@@H](C1)[C@@H](CNCc1cccc(c1)C(C)C)O |
Number of atoms | 80 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338015 |
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 | 0:08:12 (hh:mm:ss) |
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