| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OC[C@@H](Cn2c3c(=O)[nH]c(=O)n(c3nc2N/N=C\4/c5ccccc5NC4=O)C)O |
| Molar mass | 489.17607 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47738 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.497853 |
| InChI | InChI=1/C24H27N7O5/c1-13-7-3-6-10-17(13)36-12-14(32)11-31-19-20(30(2)24(35)27-22(19)34)26-23(31)29-28-18-15-8-4-5-9-16(15)25-21(18)33/h3-10,14,19-20,23,26,29,32H,11-12H2,1-2H3,(H,25,28,33)(H,27,34,35)/t14-,19+,20+,23+/m1/s1/f/h25,27H/b28-18- |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1677.238039 |
| Input SMILES | O[C@H](Cn1c(N/N=C/2\C(=O)Nc3c2cccc3)nc2c1c(=O)[nH]c(=O)n2C)COc1ccccc1C |
| Number of orbitals | 586 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C24H27N7O5/c1-13-7-3-6-10-17(13)36-12-14(32)11-31-19-20(30(2)24(35)27-22(19)34)26-23(31)29-28-18-15-8-4-5-9-16(15)25-21(18)33/h3-10,14,19-20,23,26,29,32H,11-12H2,1-2H3,(H,25,28,33)(H,27,34,35)/t14-,19+,20+,23+/m1/s1 |
| Total Energy | -1677.208176 |
| Entropy | 3.252725D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1677.207232 |
| Standard InChI Key | InChIKey=HEWVOUKXMIXOCN-NRLVQOBCSA-N |
| Final Isomeric SMILES | CN1[C@@H]2N[C@@H](N\N=C3/C(=O)Nc4ccccc34)N(C[C@@H](O)COc5ccccc5C)[C@@H]2C(=O)NC1=O |
| SMILES | O[C@H](CN1[C@H](N/N=C/2\C(=O)Nc3c2cccc3)N[C@@H]2[C@H]1C(=O)NC(=O)N2C)COc1ccccc1C |
| Gibbs energy | -1677.304212 |
| Thermal correction to Energy | 0.527716 |
| Thermal correction to Enthalpy | 0.52866 |
| Thermal correction to Gibbs energy | 0.43168 |
