Molecule Type | heteromolecule |
Residue Name (RNME) | 53VX |
Formula | C19H12N2OS |
IUPAC InChI Key | AFURCCGPBRWDMB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H12N2OS/c22-19-14-11-20-9-8-12(14)10-13-4-3-7-17-18(13)21(19)15-5-1-2-6-16(15)23-17/h1-9,11H,10H2 |
IUPAC Name | |
Common Name | Pyrido[4',3':5,6]azepino[3,2,1-kl]phenothiazin-15(5H)-one |
Canonical SMILES (Daylight) | O=C1C2=[CH]=[N]=CC=C2Cc2c3N1c1ccccc1Sc3ccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335686 |
ChemSpider ID | 331294 |
ChEMBL ID | 1979861 |
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 | 3 days, 12:00:42 (hh:mm:ss) |
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