Molecule Type | heteromolecule |
Residue Name (RNME) | AVT0 |
Formula | C24H26N6O3 |
IUPAC InChI Key | MAFMUIWKELVPTM-HXUWFJFHSA-N |
IUPAC InChI | InChI=1S/C24H27N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,16,20,31H,9,11,13-15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1 |
IUPAC Name | |
Common Name | FR236913 |
Canonical SMILES (Daylight) | NC(=O)C1=[N]=CN(C1)[C@H](CCn1c2c(ccc(c2)NC(=O)NCc2ccccc2)cc1)CO |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313559 |
ChemSpider ID | 394602 |
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 | 0:06:26 (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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