Molecule Type | heteromolecule |
Residue Name (RNME) | 6LI |
Formula | C18H21ClN5O9P |
IUPAC InChI Key | RLFVGQVOIWCHAT-CVXDVXMKSA-N |
IUPAC InChI | InChI=1S/C18H24ClN5O9P/c19-9-1-3-10(4-2-9)31-6-5-23-8-24(15-12(23)16(27)22-18(20)21-15)17-14(26)13(25)11(33-17)7-32-34(28,29)30/h1-4,11-14,17,25-26H,5-8,20H2,(H,22,27)(H2,28,29,30)/t11-,12-,13-,14-,17-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1NC(=[N]=C2[C@H]1N(CCOc1ccc(cc1)Cl)CN2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=[O-])(O)[O-])N |
Number of atoms | 55 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 14183 |
PDB hetId | 6LI |
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 | 7:27:40 (hh:mm:ss) |
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