| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C([C@H](C(=N1)C)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)F)CCCn4cc[nH+]c4)[O-])C |
| Molar mass | 494.19655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14432 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.542088 |
| InChI | InChI=1/C26H33FN4O5/c1-4-36-26(35)21-15(2)19(16(3)29-21)23(32)20-22(17-6-8-18(27)9-7-17)31(25(34)24(20)33)12-5-11-30-13-10-28-14-30/h6-10,13,19-20,22,24-25,28,33-34H,4-5,11-12,14H2,1-3H3/t19-,20-,22+,24-,25-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1691.26636 |
| Input SMILES | CCOC(=O)C1=C(C)[C@H](C(=N1)C)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)F)CCCn1cc[nH+]c1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H33FN4O5/c1-4-36-26(35)21-15(2)19(16(3)29-21)23(32)20-22(17-6-8-18(27)9-7-17)31(25(34)24(20)33)12-5-11-30-13-10-28-14-30/h6-10,13,19-20,22,24-25,28,33-34H,4-5,11-12,14H2,1-3H3/t19-,20-,22+,24-,25-/m1/s1 |
| Total Energy | -1691.234589 |
| Entropy | 3.358779D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1691.233644 |
| Standard InChI Key | InChIKey=SMYUBOBFDQCQHX-XLMDAXTESA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[C@H](C(=N1)C)C(=O)[C@@H]2[C@@H](O)[C@@H](O)N(CCCN3CNC=C3)[C@H]2c4ccc(F)cc4 |
| SMILES | CCOC(=O)C1=C(C)[C@H](C(=N1)C)C(=O)[C@@H]1[C@@H](O)[C@H](N([C@H]1c1ccc(cc1)F)CCCN1CNC=C1)O |
| Gibbs energy | -1691.333786 |
| Thermal correction to Energy | 0.573859 |
| Thermal correction to Enthalpy | 0.574803 |
| Thermal correction to Gibbs energy | 0.474661 |
