| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccn2c(c1)ncc(c2=O)C(=O)NC[C@H](c3ccc(cc3Cl)Cl)N4CCc5c(ccs5)C4 |
| Molar mass | 500.08405 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.9386 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.460596 |
| InChI | InChI=1/C24H22Cl2N4O2S/c25-16-4-5-17(19(26)11-16)20(29-9-6-21-15(14-29)7-10-33-21)13-28-23(31)18-12-27-22-3-1-2-8-30(22)24(18)32/h1-5,7-8,10-12,20,30H,6,9,13-14H2,(H,27,32)(H,28,31)/t20-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2605.052578 |
| Input SMILES | Clc1ccc(c(c1)Cl)[C@H](N1CCc2c(C1)ccs2)CNC(=O)c1cnc2n(c1=O)cccc2 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H22Cl2N4O2S/c25-16-4-5-17(19(26)11-16)20(29-9-6-21-15(14-29)7-10-33-21)13-28-23(31)18-12-27-22-3-1-2-8-30(22)24(18)32/h1-5,7-8,10-12,20,30H,6,9,13-14H2,(H,27,32)(H,28,31)/t20-/m1/s1 |
| Total Energy | -2605.025374 |
| Entropy | 3.047157D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2605.024429 |
| Standard InChI Key | InChIKey=BEUWRXDGYLWTHI-HXUWFJFHSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([C](Cl)[CH]1)[C@@H](CNC(=O)[C]2[CH]N[C]3[CH][CH]C=C[NH]3C2=O)N4CCc5sccc5C4 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)Cl)[C@H](N1CCC2=[C]([CH]=CS2)C1)CNC(=O)[C]1[CH][NH][C]2[CH][CH][CH]=C[NH]2[C]1=O |
| Gibbs energy | -2605.11528 |
| Thermal correction to Energy | 0.4878 |
| Thermal correction to Enthalpy | 0.488744 |
| Thermal correction to Gibbs energy | 0.397894 |
