Molecule Type | heteromolecule |
Residue Name (RNME) | KRVJ |
Formula | C52H33NS |
IUPAC InChI Key | CPRXZIQYKNLESR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C52H34NS/c1-3-5-6-7-9-23-16-24-10-11-25-17-28-20-35-47-46-33(21-53-35)34-22-54-36-15-13-27-19-31-30(8-4-2)32-18-26-12-14-29(23)43-37(24)38(25)48-41(28)51(47)52(45(32)50(48)40(26)43)44(31)49(46)39(27)42(34)36/h10-19,21-22H,3-9,20H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCc1cc2ccc3c4c2c2c1ccc1c2c2c4c4c(c3)CC3=[N]=Cc5c6c3c4c3c2c(c1)c(CCC)c1c3c6c2c(c1)ccc1c2c5cs1 |
Number of atoms | 87 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366410 |
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 | 0:10:04 (hh:mm:ss) |
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