Molecule Type | heteromolecule |
Residue Name (RNME) | RRQS |
Formula | C34H29N7O |
IUPAC InChI Key | NNAIIZFMAKGYRC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C34H31N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,19,21,25,31,36,42H,14-18,20H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC1=[N]=C2C(=CCC=C2)N1[C@@H]1CCN(CC1)Cc1ccc(cc1)C1=[N]=C2C=C3NC=[N]=C3CC2=[N]=C1c1ccccc1 |
Number of atoms | 71 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302798 |
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 | 0:08:04 (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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