| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)N(c1c2c3c(sc2nc(n1)n4c(cc(n4)C)C)COC(C3)(C)C)Nc5ccccc5C |
| Molar mass | 505.26238 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7778 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.639031 |
| InChI | InChI=1/C27H35N7OS/c1-8-32(9-2)34(31-21-13-11-10-12-17(21)3)24-23-20-15-27(6,7)35-16-22(20)36-25(23)29-26(28-24)33-19(5)14-18(4)30-33/h10-14,31H,8-9,15-16H2,1-7H3 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1895.607037 |
| Input SMILES | CCN(N(c1nc(nc2c1c1CC(C)(C)OCc1s2)n1nc(cc1C)C)Nc1ccccc1C)CC |
| Number of orbitals | 614 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C27H35N7OS/c1-8-32(9-2)34(31-21-13-11-10-12-17(21)3)24-23-20-15-27(6,7)35-16-22(20)36-25(23)29-26(28-24)33-19(5)14-18(4)30-33/h10-14,31H,8-9,15-16H2,1-7H3 |
| Total Energy | -1895.573956 |
| Entropy | 3.359148D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1895.573012 |
| Standard InChI Key | InChIKey=AESHZUQMOMHLMC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)N(N[C]1[CH][CH][CH][CH][C]1C)[C]2[N][C]([N][C]3SC4=C(CC(C)(C)OC4)[C]23)N5[N][C](C)C=C5C |
| SMILES | CCN(N([C]1[N][C]([N][C]2[C]1[C]1=C(S2)COC(C1)(C)C)[N]1[N][C]([CH]=C1C)C)N[C]1[CH][CH][CH][CH][C]1C)CC |
| Gibbs energy | -1895.673165 |
| Thermal correction to Energy | 0.672112 |
| Thermal correction to Enthalpy | 0.673056 |
| Thermal correction to Gibbs energy | 0.572903 |
