Molecule Type | heteromolecule |
Residue Name (RNME) | AWGA |
Formula | C27H35N6O8P |
IUPAC InChI Key | STIKCSCPSCWBLI-YSOARWBDSA-N |
IUPAC InChI | InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14,29H2,1-3H3,(H,32,37)/t17-,21+,23+,24+,27-,42-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC(COC(=O)[C@@H](N[P@@](=O)(Oc1ccccc1)OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(C#N)c1ccc2n1N=[CH]=[N]=C2N)C)CC |
Number of atoms | 77 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569467 |
ChEMBL ID | 4065616 |
Clinial Phase (ChEMBL) | 2 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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