| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)-c3nc4ccccc4n3[C@H](N2)C5=C(CCCC5)Sc6nc7ccccc7s6 |
| Molar mass | 466.12859 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99384 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.467602 |
| InChI | InChI=1/C27H22N4S2/c1-3-11-19-17(9-1)25-29-20-12-4-6-14-22(20)31(25)26(28-19)18-10-2-7-15-23(18)32-27-30-21-13-5-8-16-24(21)33-27/h1,3-6,8-9,11-14,16,26,28H,2,7,10,15H2/t26-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2047.628666 |
| Input SMILES | C1CCC(=C(C1)Sc1nc2c(s1)cccc2)[C@H]1Nc2ccccc2-c2n1c1ccccc1n2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C27H22N4S2/c1-3-11-19-17(9-1)25-29-20-12-4-6-14-22(20)31(25)26(28-19)18-10-2-7-15-23(18)32-27-30-21-13-5-8-16-24(21)33-27/h1,3-6,8-9,11-14,16,26,28H,2,7,10,15H2/t26-/m0/s1 |
| Total Energy | -2047.604341 |
| Entropy | 2.763206D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2047.603396 |
| Standard InChI Key | InChIKey=HMQUKSQEBUAALQ-SANMLTNESA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]2[C]([CH]1)N[C@@H](N3[C]4[CH][CH][CH][CH][C]4N=C23)C5=C(CCCC5)SC6=N[C]7[CH][CH][CH][CH][C]7S6 |
| SMILES | C1CCC(=C(C1)SC1=N[C]2[C]([CH][CH][CH][CH]2)S1)[C@H]1N[C]2[CH][CH][CH][CH][C]2C2=[N][C]3[C]([CH][CH][CH][CH]3)N12 |
| Gibbs energy | -2047.685781 |
| Thermal correction to Energy | 0.491928 |
| Thermal correction to Enthalpy | 0.492872 |
| Thermal correction to Gibbs energy | 0.410487 |
