| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc5cc(Nc3c(C#N)cnc4cc(c2cccc(CN1CCN(C)CC1)n2)sc34)c(Cl)cc5Cl |
| Molar mass | 538.11094 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67221 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.50124 |
| InChI | InChI=1/C26H24Cl2N6OS/c1-33-6-8-34(9-7-33)15-17-4-3-5-20(31-17)24-12-22-26(36-24)25(16(13-29)14-30-22)32-21-11-23(35-2)19(28)10-18(21)27/h3-5,10-12,14H,6-9,15H2,1-2H3,(H,30,32)/f/h32H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2716.047637 |
| Input SMILES | N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)sc(c2)c1cccc(n1)CN1CCN(CC1)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C26H24Cl2N6OS/c1-33-6-8-34(9-7-33)15-17-4-3-5-20(31-17)24-12-22-26(36-24)25(16(13-29)14-30-22)32-21-11-23(35-2)19(28)10-18(21)27/h3-5,10-12,14H,6-9,15H2,1-2H3,(H,30,32) |
| Total Energy | -2716.01701 |
| Entropy | 3.332953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2716.016066 |
| Standard InChI Key | InChIKey=BMWQPEVACLMQMF-UHFFFAOYSA-N |
| Final Isomeric SMILES | COc1cc(Nc2c(cnc3cc(sc23)c4cccc(CN5CCN(C)CC5)n4)C#N)c(Cl)cc1Cl |
| SMILES | N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)sc(c2)c1cccc(n1)CN1CCN(CC1)C |
| Gibbs energy | -2716.115438 |
| Thermal correction to Energy | 0.531868 |
| Thermal correction to Enthalpy | 0.532812 |
| Thermal correction to Gibbs energy | 0.433439 |
