Molecule Type | heteromolecule |
Residue Name (RNME) | VETR |
Formula | C28H24N2S3 |
IUPAC InChI Key | MSMJYOLZRWKWJL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C28H24N2S3/c1-13-7-8-15(24-23(13)29-33-30-24)22-12-21-26(32-22)17-11-18-16(10-19(17)28(21,5)6)25-20(27(18,3)4)9-14(2)31-25/h7-12H,1-6H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(C)C)cc(s1)c1ccc(c2c1nsn2)C)(C)C |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335337 |
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 | 0:10:10 (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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