| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)c2csc3c2c(=O)n(c(n3)S[C@@H](C)c4nnc(o4)c5ccccc5)C |
| Molar mass | 474.11842 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28283 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.458071 |
| InChI | InChI=1/C25H22N4O2S2/c1-14-10-11-18(12-15(14)2)19-13-32-23-20(19)24(30)29(4)25(26-23)33-16(3)21-27-28-22(31-21)17-8-6-5-7-9-17/h5-13,16H,1-4H3/t16-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2121.615985 |
| Input SMILES | C[C@@H](c1nnc(o1)c1ccccc1)Sc1nc2scc(c2c(=O)n1C)c1ccc(c(c1)C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H22N4O2S2/c1-14-10-11-18(12-15(14)2)19-13-32-23-20(19)24(30)29(4)25(26-23)33-16(3)21-27-28-22(31-21)17-8-6-5-7-9-17/h5-13,16H,1-4H3/t16-/m0/s1 |
| Total Energy | -2121.587893 |
| Entropy | 3.103069D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2121.586949 |
| Standard InChI Key | InChIKey=IRUKDPWERFQMTC-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)C2=CS[C]3[N][C](S[C@@H](C)c4oc(nn4)[C]5[CH][CH][CH][CH][CH]5)N(C)C(=O)[C]23 |
| SMILES | C[C@@H](c1nnc(o1)[C]1[CH][CH][CH][CH][CH]1)S[C]1[N][C]2SC=[C]([C]2C(=O)N1C)[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -2121.679467 |
| Thermal correction to Energy | 0.486164 |
| Thermal correction to Enthalpy | 0.487108 |
| Thermal correction to Gibbs energy | 0.394589 |
