| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)c2cc(n(n2)c3ccccc3)NC(=O)CSc4nnc(n4N)c5ccoc5C)C |
| Molar mass | 499.17905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2091 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.516438 |
| InChI | InChI=1/C26H33N7O2S/c1-16-9-10-17(2)21(13-16)22-14-23(33(31-22)19-7-5-4-6-8-19)28-24(34)15-36-26-30-29-25(32(26)27)20-11-12-35-18(20)3/h4-13,22-23,25-26,29-31H,14-15,27H2,1-3H3,(H,28,34)/t22-,23+,25+,26+/m1/s1/f/h28H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1926.920529 |
| Input SMILES | O=C(Nc1cc(nn1c1ccccc1)c1cc(C)ccc1C)CSc1nnc(n1N)c1ccoc1C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C26H33N7O2S/c1-16-9-10-17(2)21(13-16)22-14-23(33(31-22)19-7-5-4-6-8-19)28-24(34)15-36-26-30-29-25(32(26)27)20-11-12-35-18(20)3/h4-13,22-23,25-26,29-31H,14-15,27H2,1-3H3,(H,28,34)/t22-,23+,25+,26+/m1/s1 |
| Total Energy | -1926.888862 |
| Entropy | 3.515009D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1926.887918 |
| Standard InChI Key | InChIKey=SRVGSAUBQOQLIJ-IWOFBJJHSA-N |
| Final Isomeric SMILES | Cc1ccc(C)c(c1)[C@H]2C[C@@H](NC(=O)CS[C@H]3NN[C@@H](N3N)c4ccoc4C)N(N2)c5ccccc5 |
| SMILES | O=C(N[C@@H]1C[C@@H](NN1c1ccccc1)c1cc(C)ccc1C)CS[C@H]1NN[C@@H](N1N)c1ccoc1C |
| Gibbs energy | -1926.992718 |
| Thermal correction to Energy | 0.548104 |
| Thermal correction to Enthalpy | 0.549048 |
| Thermal correction to Gibbs energy | 0.444248 |
