| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](n2c(c(cn2)C(=O)Nc3ccccc3)N1)c4ccccc4F)C(=O)Nc5ccc(cc5)Cl |
| Molar mass | 501.13678 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98134 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.47049 |
| InChI | InChI=1/C27H25ClFN5O2/c1-16-23(27(36)33-19-13-11-17(28)12-14-19)24(20-9-5-6-10-22(20)29)34-25(31-16)21(15-30-34)26(35)32-18-7-3-2-4-8-18/h2-14,21,24-25,30-31H,15H2,1H3,(H,32,35)(H,33,36)/t21-,24+,25+/m0/s1/f/h32-33H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2015.115734 |
| Input SMILES | Clc1ccc(cc1)NC(=O)C1=C(C)Nc2n([C@@H]1c1ccccc1F)ncc2C(=O)Nc1ccccc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C27H25ClFN5O2/c1-16-23(27(36)33-19-13-11-17(28)12-14-19)24(20-9-5-6-10-22(20)29)34-25(31-16)21(15-30-34)26(35)32-18-7-3-2-4-8-18/h2-14,21,24-25,30-31H,15H2,1H3,(H,32,35)(H,33,36)/t21-,24+,25+/m0/s1 |
| Total Energy | -2015.086924 |
| Entropy | 3.235385D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2015.08598 |
| Standard InChI Key | InChIKey=CKRVGYIONNSFAC-FTBPSBKWSA-N |
| Final Isomeric SMILES | CC1=C([C@H](N2NC[C@@H]([C@@H]2N1)C(=O)Nc3ccccc3)c4ccccc4F)C(=O)Nc5ccc(Cl)cc5 |
| SMILES | O=C([C@H]1CNN2[C@H]1NC(=C([C@H]2c1ccccc1F)C(=O)Nc1ccc(cc1)Cl)C)Nc1ccccc1 |
| Gibbs energy | -2015.182443 |
| Thermal correction to Energy | 0.4993 |
| Thermal correction to Enthalpy | 0.500245 |
| Thermal correction to Gibbs energy | 0.403782 |
