Molecule Type | heteromolecule |
Residue Name (RNME) | V5LC |
Formula | C24H15Cl2N5O2 |
IUPAC InChI Key | QMTISGPOXDSPHF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H17Cl2N5O2/c25-13-9-15-16-10-14(26)12-20(30-24(33)18-6-2-4-8-28-18)22(16)31-21(15)19(11-13)29-23(32)17-5-1-3-7-27-17/h1-4,7-12,31H,5-6H2,(H,29,32)(H,30,33) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1cc(NC(=O)C2=[N]=CC=CC2)c2c(c1)c1cc(Cl)cc(c1[nH]2)NC(=O)C1=[N]=CC=CC1 |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701559 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 22:59:09 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted