retrievium

Cc1cc(c(cc1C)N[C@@H]2[C@H]([C@@H]([C@@H](O2)[C@H](CO)O)O)O)N[C@@H]3[C@@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	Cc1cc(c(cc1C)N[C@@H]2[C@H]([C@@H]([C@@H](O2)[C@H](CO)O)O)O)N[C@@H]3[C@@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O
Molar mass	460.2057
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.71522
Number of basis functions	544
Zero Point Vibrational Energy	0.579933
InChI	InChI=1/C20H32N2O10/c1-7-3-9(21-19-15(29)13(27)17(31-19)11(25)5-23)10(4-8(7)2)22-20-16(30)14(28)18(32-20)12(26)6-24/h3-4,11-30H,5-6H2,1-2H3/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-/m0/s1
Number of occupied orbitals	123
Energy at 0K	-1632.862732
Input SMILES	OC[C@H]([C@H]1O[C@@H]([C@@H]([C@H]1O)O)Nc1cc(C)c(cc1N[C@H]1O[C@H]([C@H]([C@@H]1O)O)[C@H](CO)O)C)O
Number of orbitals	544
Number of virtual orbitals	421
Standard InChI	InChI=1S/C20H32N2O10/c1-7-3-9(21-19-15(29)13(27)17(31-19)11(25)5-23)10(4-8(7)2)22-20-16(30)14(28)18(32-20)12(26)6-24/h3-4,11-30H,5-6H2,1-2H3/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-/m0/s1
Total Energy	-1632.830841
Entropy	3.329868D-04
Number of imaginary frequencies	0
Enthalpy	-1632.829897
Standard InChI Key	InChIKey=GHYMWNBYPHIPHA-YHYRBQJMSA-N
Final Isomeric SMILES	C[C]1[CH][C](N[C@H]2O[C@@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O)[C]([CH][C]1C)N[C@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O
SMILES	OC[C@H]([C@H]1O[C@@H]([C@@H]([C@H]1O)O)N[C]1[CH][C]([C]([CH][C]1N[C@H]1O[C@H]([C@H]([C@@H]1O)O)[C@H](CO)O)C)C)O
Gibbs energy	-1632.929177
Thermal correction to Energy	0.611825
Thermal correction to Enthalpy	0.612769
Thermal correction to Gibbs energy	0.513489