Molecule Type | heteromolecule |
Residue Name (RNME) | UVHH |
Formula | C35H58O4 |
IUPAC InChI Key | UJLJKVUHMYUERC-NNTRSMLQSA-N |
IUPAC InChI | InChI=1S/C35H58O4/c1-34-23-21-27(36)25-26(34)17-18-28-29-19-20-31(35(29,2)24-22-30(28)34)32(37)15-13-11-9-7-5-3-4-6-8-10-12-14-16-33(38)39/h26,28-31H,3-25H2,1-2H3,(H,38,39)/t26-,28+,29-,30-,31+,34+,35+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CCCCCCCCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@H]2CC[C@@H]2[C@@]1(C)CCC(=O)C2 |
Number of atoms | 97 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 539612 |
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 | 0:05:09 (hh:mm:ss) |
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