Molecule Type | heteromolecule |
Residue Name (RNME) | NRP8 |
Formula | C36H41NOS |
IUPAC InChI Key | NQIXXNBPLSXJHV-IAMSYSGNSA-N |
IUPAC InChI | InChI=1S/C36H43NOS/c1-4-7-9-10-20-16-27-33-30-25(17-37-27)22(11-8-5-2)23-15-14-21-19(6-3)12-13-24-28(21)29(23)34(30)31(35(24)38)26-18-39-36(20)32(26)33/h16,18-19,21,32,34,37-38H,4-15,17H2,1-3H3/t19-,21-,32?,34?/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC1=C2CNC3=CC(=C4[C@@H]5C3=C2[C@@H]2C3=C1CC[C@H]1C3=C(C(=C2C5=CS4)O)CC[C@H]1CC)CCCCC |
Number of atoms | 80 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719187 |
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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