| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)[C@H]2CC3=C([C@@H](n4c(nc(n4)N)N3)c5ccccc5Br)C(=O)C2 |
| Molar mass | 495.0906 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93426 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.459779 |
| InChI | InChI=1/C23H22BrN5O3/c1-31-18-8-7-12(11-19(18)32-2)13-9-16-20(17(30)10-13)21(14-5-3-4-6-15(14)24)29-23(26-16)27-22(25)28-29/h3-8,11,13,21H,9-10H2,1-2H3,(H3,25,26,27,28)/t13-,21-/m0/s1/f/h26H,25H2 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -3950.021683 |
| Input SMILES | COc1ccc(cc1OC)[C@@H]1CC(=O)C2=C(C1)Nc1n([C@H]2c2ccccc2Br)nc(n1)N |
| Number of orbitals | 539 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H22BrN5O3/c1-31-18-8-7-12(11-19(18)32-2)13-9-16-20(17(30)10-13)21(14-5-3-4-6-15(14)24)29-23(26-16)27-22(25)28-29/h3-8,11,13,21H,9-10H2,1-2H3,(H3,25,26,27,28)/t13-,21-/m0/s1 |
| Total Energy | -3949.995045 |
| Entropy | 2.960926D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3949.9941 |
| Standard InChI Key | InChIKey=SUWXIGLHCYNQDY-ZSEKCTLFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2CC(=O)C3=C(C2)N[C]4[N][C](N)[N]N4[C@H]3[C]5[CH][CH][CH][CH][C]5Br |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]1CC(=O)C2=C(C1)N[C]1[N@]([C@H]2[C]2[CH][CH][CH][CH][C]2Br)[N][C]([N]1)N |
| Gibbs energy | -3950.08238 |
| Thermal correction to Energy | 0.486417 |
| Thermal correction to Enthalpy | 0.487361 |
| Thermal correction to Gibbs energy | 0.399081 |
