Molecule Type | heteromolecule |
Residue Name (RNME) | RGRC |
Formula | C31H35N2O12S4 |
IUPAC InChI Key | FCHHMPVZCGENDG-BXSWAJMOSA-N |
IUPAC InChI | InChI=1S/C31H48N2O12S4/c1-30(2)24-20-22(48(40,41)42)12-14-26(24)32(16-8-18-46(34,35)36)28(30)10-6-5-7-11-29-31(3,4)25-21-23(49(43,44)45)13-15-27(25)33(29)17-9-19-47(37,38)39/h5-7,10-15,20-21,28,34-45H,8-9,16-19H2,1-4H3/b7-5+,10-6+,29-11+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OS(O)(O)CCCN1[C@@H](/C=C/C=C/C=C/2\C(C)(c3c(N2CCCS(O)(O)O)ccc(c3)S(O)(O)O)C)C(C)(c2c1ccc(c2)S(O)(O)O)C |
Number of atoms | 84 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 309742 |
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 | 0:04:11 (hh:mm:ss) |
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