Molecule Type | heteromolecule |
Residue Name (RNME) | NBA7 |
Formula | C34H42N2O4S2 |
IUPAC InChI Key | SGEXPIXTQPGUJM-WMPKNSHKSA-N |
IUPAC InChI | InChI=1S/C34H42N2O4S2/c1-5-19(6-2)17-35-31(37)23-15-22(26-12-10-14-42-26)30-28-24(32(38)36(34(30)40)18-20(7-3)8-4)16-21(25-11-9-13-41-25)29(27(23)28)33(35)39/h15-16,19-20,25-26H,5-14,17-18H2,1-4H3/t25-,26+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC(Cn1c(=O)c2cc([C@H]3CCCS3)c3c4c2c(c1=O)c(cc4c(=O)n(c3=O)CC(CC)CC)[C@@H]1CCCS1)CC |
Number of atoms | 84 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 699063 |
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 | 16:59:09 (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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