| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CNc6ncc5cc(c3c(C)ccc4c(Nc2ccc1c(NC(=O)C1(C)C)c2)nccc34)ccc5n6 |
| Molar mass | 474.21681 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.48826 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.536475 |
| InChI | InChI=1/C29H32N6O/c1-16-5-8-21-20(25(16)17-6-10-23-18(13-17)15-32-28(30-4)35-23)11-12-31-26(21)33-19-7-9-22-24(14-19)34-27(36)29(22,2)3/h5-16,20-21,25-26,31,33H,1-4H3,(H,34,36)(H,30,32,35)/t16-,20+,21+,25-,26-/m1/s1/f/h30,34H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1514.421257 |
| Input SMILES | CNc1ncc2c(n1)ccc(c2)c1c(C)ccc2c1ccnc2Nc1ccc2c(c1)NC(=O)C2(C)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C29H32N6O/c1-16-5-8-21-20(25(16)17-6-10-23-18(13-17)15-32-28(30-4)35-23)11-12-31-26(21)33-19-7-9-22-24(14-19)34-27(36)29(22,2)3/h5-16,20-21,25-26,31,33H,1-4H3,(H,34,36)(H,30,32,35)/t16-,20+,21+,25-,26-/m1/s1 |
| Total Energy | -1514.391963 |
| Entropy | 3.169244D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1514.391018 |
| Standard InChI Key | InChIKey=NRGQTVPJJIJZSP-XDVNBGGBSA-N |
| Final Isomeric SMILES | CNc1ncc2cc(ccc2n1)[C@H]3[C@H](C)C=C[C@@H]4[C@H](NC=C[C@H]34)Nc5ccc6c(NC(=O)C6(C)C)c5 |
| SMILES | CNc1ncc2c(n1)ccc(c2)[C@H]1[C@H](C)C=C[C@H]2[C@@H]1C=CN[C@@H]2Nc1ccc2c(c1)NC(=O)C2(C)C |
| Gibbs energy | -1514.485509 |
| Thermal correction to Energy | 0.56577 |
| Thermal correction to Enthalpy | 0.566714 |
| Thermal correction to Gibbs energy | 0.472224 |
