Molecule Type | heteromolecule |
Residue Name (RNME) | HFKE |
Formula | C18H28Cl2NO3P |
IUPAC InChI Key | VMSKOVRNMWSZCW-BBRMVZONSA-N |
IUPAC InChI | InChI=1S/C18H29Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,22H,2-6,10-12,21H2,1H3,(H,23,24)/t13-,16-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H](C[P@@+](=[O-])(CC1CCCCC1)[O-])C[NH2+][C@H](c1ccc(c(c1)Cl)Cl)C |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572495 |
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 | 0:03:58 (hh:mm:ss) |
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