Molecule Type | lipid |
Residue Name (RNME) | BBIQ |
Formula | C31H48O2 |
IUPAC InChI Key | BUFJIHPUGZHTHL-NKFFZRIASA-N |
IUPAC InChI | InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 |
IUPAC Name | 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol |
Common Name | DihydrovitaminK1 |
Canonical SMILES (Daylight) | C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C |
Number of atoms | 81 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299199 |
ChemSpider ID | 4444201 |
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 | 0:04:10 (hh:mm:ss) |
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