| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n[nH]1)C)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccc(cc5)F |
| Molar mass | 494.25674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15929 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.625688 |
| InChI | InChI=1/C27H37FN5O3/c1-16(24-17(2)31-32-18(24)3)30-25(34)21-14-33(15-27(21)10-12-29-13-11-27)26(35)23-9-8-22(36-23)19-4-6-20(28)7-5-19/h4-9,16-18,21,24,31-32H,10-15,29H2,1-3H3,(H,30,34)/t16-,17-,18+,21-,24-/m0/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1637.108309 |
| Input SMILES | Fc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](c1c(C)n[nH]c1C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H37FN5O3/c1-16(24-17(2)31-32-18(24)3)30-25(34)21-14-33(15-27(21)10-12-29-13-11-27)26(35)23-9-8-22(36-23)19-4-6-20(28)7-5-19/h4-9,16-18,21,24,31-32H,10-15,29H2,1-3H3,(H,30,34)/t16-,17-,18+,21-,24-/m0/s1 |
| Total Energy | -1637.076644 |
| Entropy | 3.401073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.0757 |
| Standard InChI Key | InChIKey=XRTIHWLOXRUGQI-BQIJOASKSA-N |
| Final Isomeric SMILES | C[C@H]1NN[C@@H](C)[C@@H]1[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)c5ccc(F)cc5 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(o1)c1ccc(cc1)F)N[C@H]([C@@H]1[C@@H](C)NN[C@H]1C)C |
| Gibbs energy | -1637.177103 |
| Thermal correction to Energy | 0.657352 |
| Thermal correction to Enthalpy | 0.658296 |
| Thermal correction to Gibbs energy | 0.556893 |
