| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc3nnc(n3C4CC4)c5c[nH]c6c5cccc6 |
| Molar mass | 457.19363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92964 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.528981 |
| InChI | InChI=1/C26H27N5OS/c1-16(25(32)28-23-12-6-8-17-7-2-3-9-19(17)23)33-26-30-29-24(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15-16,18,23,27H,6,8,12-14H2,1H3,(H,28,32)/t16-,23+/m1/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1744.372743 |
| Input SMILES | C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc1nnc(n1C1CC1)c1c[nH]c2c1cccc2 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C26H27N5OS/c1-16(25(32)28-23-12-6-8-17-7-2-3-9-19(17)23)33-26-30-29-24(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15-16,18,23,27H,6,8,12-14H2,1H3,(H,28,32)/t16-,23+/m1/s1 |
| Total Energy | -1744.345497 |
| Entropy | 3.083079D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1744.344553 |
| Standard InChI Key | InChIKey=GDWFAPZIXLKREC-MWTRTKDXSA-N |
| Final Isomeric SMILES | C[C@@H](S[C]1[N][N][C](N1C2CC2)C3=CN[C]4[CH][CH][CH][CH][C]34)C(=O)N[C@H]5CCC[C]6[CH][CH][CH][CH][C]56 |
| SMILES | O=C([C@H](S[C]1[N][N][C]([N@@]1C1CC1)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)C)N[C@H]1CCC[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1744.436475 |
| Thermal correction to Energy | 0.556228 |
| Thermal correction to Enthalpy | 0.557172 |
| Thermal correction to Gibbs energy | 0.465249 |
