Molecule Type | heteromolecule |
Residue Name (RNME) | VS1I |
Formula | C94H98N4 |
IUPAC InChI Key | RYMKTMLEVWDRMP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C94H98N4/c1-7-11-15-19-73-27-51-85(52-28-73)95(83-47-23-71(5)24-48-83)89-59-35-77(36-60-89)79-39-63-91(64-40-79)97(87-55-31-75(32-56-87)21-17-13-9-3)93-67-43-81(44-68-93)82-45-69-94(70-46-82)98(88-57-33-76(34-58-88)22-18-14-10-4)92-65-41-80(42-66-92)78-37-61-90(62-38-78)96(84-49-25-72(6)26-50-84)86-53-29-74(30-54-86)20-16-12-8-2/h23-70H,7-22H2,1-6H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCc1ccc(cc1)N(c1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)CCCCC)c1ccc(cc1)C)c1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)CCCCC)c1ccc(cc1)C)c1ccc(cc1)CCCCC |
Number of atoms | 196 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 615218 |
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 | 1:03:05 (hh:mm:ss) |
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