Molecule Type | heteromolecule |
Residue Name (RNME) | VHMV |
Formula | C22H19NO |
IUPAC InChI Key | FKDPHIMUUUUBNE-XQBPLPMBSA-N |
IUPAC InChI | InChI=1S/C22H19NO/c24-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)23-22/h1-6,8-13,18-19,22-24H,7H2/t18-,19+,22-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1)[C@H]1Nc2ccc3c(c2[C@H]2[C@@H]1CC=C2)cccc3 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713755 |
ChEMBL ID | 585459 |
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 | 3:12:58 (hh:mm:ss) |
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