retrievium

c1cc(ccc1C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O[C@]3([C@H]([C@@H]([C@@H](O3)CO)O)O)CO)O)O)O)N

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	c1cc(ccc1C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O[C@]3([C@H]([C@@H]([C@@H](O3)CO)O)O)CO)O)O)O)N
Molar mass	461.15333
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.39767
Number of basis functions	534
Zero Point Vibrational Energy	0.518411
InChI	InChI=1/C19H27NO12/c20-9-3-1-8(2-4-9)17(28)29-6-11-12(23)14(25)15(26)18(30-11)32-19(7-22)16(27)13(24)10(5-21)31-19/h1-4,10-16,18,21-27H,5-7,20H2/t10-,11+,12+,13+,14-,15-,16-,18-,19-/m0/s1
Number of occupied orbitals	122
Energy at 0K	-1687.454798
Input SMILES	OC[C@@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@@H]1O[C@H](COC(=O)c2ccc(cc2)N)[C@H]([C@@H]([C@@H]1O)O)O
Number of orbitals	534
Number of virtual orbitals	412
Standard InChI	InChI=1S/C19H27NO12/c20-9-3-1-8(2-4-9)17(28)29-6-11-12(23)14(25)15(26)18(30-11)32-19(7-22)16(27)13(24)10(5-21)31-19/h1-4,10-16,18,21-27H,5-7,20H2/t10-,11+,12+,13+,14-,15-,16-,18-,19-/m0/s1
Total Energy	-1687.424901
Entropy	3.145162D-04
Number of imaginary frequencies	0
Enthalpy	-1687.423957
Standard InChI Key	InChIKey=ZVRHXGXGDMKFJO-SRGNORMESA-N
Final Isomeric SMILES	N[C]1[CH][CH][C]([CH][CH]1)C(=O)OC[C@H]2O[C@@H](O[C@]3(CO)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O
SMILES	OC[C@@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@@H]1O[C@H](COC(=O)[C]2[CH][CH][C]([CH][CH]2)N)[C@H]([C@@H]([C@@H]1O)O)O
Gibbs energy	-1687.51773
Thermal correction to Energy	0.548308
Thermal correction to Enthalpy	0.549253
Thermal correction to Gibbs energy	0.455479