Molecule Type | heteromolecule |
Residue Name (RNME) | 0GNL |
Formula | C27H29N5O3S |
IUPAC InChI Key | PHDDRLVXGMEHDJ-RBODTHHPSA-N |
IUPAC InChI | InChI=1S/C27H30N5O3S/c1-3-17-16-31-13-11-18(17)14-25(31)26(22-10-12-28-24-9-8-21(35-2)15-23(22)24)30-27(36)29-19-4-6-20(7-5-19)32(33)34/h3-10,12,15,17-18,23,25-26H,1,11,13-14,16H2,2H3,(H2,29,30,36)/t17-,18-,23?,25-,26-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=N(=O)c1ccc(NC(=S)N[C@@H](C2=CC=[N]=C3[C@@H]2C=C(C=C3)OC)[C@H]2N3C[C@H](C=C)[C@H](C2)CC3)cc1 |
Number of atoms | 65 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329706 |
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 | 1:08:09 (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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