retrievium

CC(C)NC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@H]([C@H]2CC(=O)NCc3cccs3)O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(C)NC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@H]([C@H]2CC(=O)NCc3cccs3)O)C
Molar mass	466.25014
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.37183
Number of basis functions	560
Zero Point Vibrational Energy	0.653781
InChI	InChI=1/C24H38N2O5S/c1-15(2)26-22(30)31-20-9-10-23(3)17(12-21(29)25-13-16-6-5-11-32-16)18(28)7-8-19(23)24(20,4)14-27/h5-6,11,15,17-20,27-28H,7-10,12-14H2,1-4H3,(H,25,29)(H,26,30)/t17-,18-,19+,20-,23+,24+/m1/s1/f/h25-26H
Number of occupied orbitals	126
Energy at 0K	-1811.052681
Input SMILES	OC[C@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]([C@H]2CC(=O)NCc1cccs1)O)C)OC(=O)NC(C)C
Number of orbitals	560
Number of virtual orbitals	434
Standard InChI	InChI=1S/C24H38N2O5S/c1-15(2)26-22(30)31-20-9-10-23(3)17(12-21(29)25-13-16-6-5-11-32-16)18(28)7-8-19(23)24(20,4)14-27/h5-6,11,15,17-20,27-28H,7-10,12-14H2,1-4H3,(H,25,29)(H,26,30)/t17-,18-,19+,20-,23+,24+/m1/s1
Total Energy	-1811.020805
Entropy	3.340332D-04
Number of imaginary frequencies	0
Enthalpy	-1811.019861
Standard InChI Key	InChIKey=KKDKJQYAUGRYHR-PRIYMHJNSA-N
Final Isomeric SMILES	CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3sccc3)[C@H](O)CC[C@@H]2[C@]1(C)CO
SMILES	OC[C@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]([C@H]2CC(=O)NCC1=[CH][CH]=CS1)O)C)OC(=O)NC(C)C
Gibbs energy	-1811.119453
Thermal correction to Energy	0.685658
Thermal correction to Enthalpy	0.686602
Thermal correction to Gibbs energy	0.58701