Molecule Type | heteromolecule |
Residue Name (RNME) | TVF5 |
Formula | C38H56N4O4 |
IUPAC InChI Key | VPXVPJQOPRBXPO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-22,27-28,39-40H,5-10,15-18,23-26,29-30H2,1-4H3 |
IUPAC Name | 2,5-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione |
Common Name | 2,5-Bis({6-[ethyl(2-methoxybenzyl)amino]hexylamino)-1,4-benzoquinone |
Canonical SMILES (Daylight) | COc1c(cccc1)CN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)Cc1ccccc1OC)CC |
Number of atoms | 102 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328966 |
ChemSpider ID | 8092926 |
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 | 0:05:56 (hh:mm:ss) |
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