Molecule Type | heteromolecule |
Residue Name (RNME) | S7Q6 |
Formula | C35H39NOS2 |
IUPAC InChI Key | NYXQOEDBLFEIHZ-ICSRJNTNSA-N |
IUPAC InChI | InChI=1S/C35H39NOS2/c1-4-6-7-8-19-15-26-32-29-24(16-36-26)21(13-14-38-3)22-12-11-20-18(5-2)9-10-23-27(20)28(22)33(29)30(34(23)37)25-17-39-35(19)31(25)32/h15-16,18,20,36-37H,4-14,17H2,1-3H3/t18-,20-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCc1cc2[nH]cc3c4c2c2c1SCc2c1c4c2c(c3CCSC)CC[C@@H]3c2c(c1O)CC[C@@H]3CC |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 351232 |
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 | 0:08:06 (hh:mm:ss) |
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