retrievium

CC(C)C[C@@H](C(=O)NC1CCCC1)N2C(=O)[C@@]3([C@H]4C(=c5ccccc5=[NH+]4)CCN3C2=O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(C)C[C@@H](C(=O)NC1CCCC1)N2C(=O)[C@@]3([C@H]4C(=c5ccccc5=[NH+]4)CCN3C2=O)C
Molar mass	437.25527
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	9.12744
Number of basis functions	546
Zero Point Vibrational Energy	0.599974
InChI	InChI=1/C25H33N4O3/c1-15(2)14-20(22(30)26-16-8-4-5-9-16)29-23(31)25(3)21-18(12-13-28(25)24(29)32)17-10-6-7-11-19(17)27-21/h6-7,10-11,15-16,20-21,27H,4-5,8-9,12-14H2,1-3H3,(H,26,30)/t20-,21+,25-/m0/s1/f/h26H
Number of occupied orbitals	117
Energy at 0K	-1407.585147
Input SMILES	CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)[C@@H]1[NH+]=c3c(=C1CC2)cccc3)C(=O)NC1CCCC1)C
Number of orbitals	546
Number of virtual orbitals	429
Standard InChI	InChI=1S/C25H33N4O3/c1-15(2)14-20(22(30)26-16-8-4-5-9-16)29-23(31)25(3)21-18(12-13-28(25)24(29)32)17-10-6-7-11-19(17)27-21/h6-7,10-11,15-16,20-21,27H,4-5,8-9,12-14H2,1-3H3,(H,26,30)/t20-,21+,25-/m0/s1
Total Energy	-1407.55672
Entropy	3.095623D-04
Number of imaginary frequencies	0
Enthalpy	-1407.555776
Standard InChI Key	InChIKey=SPKDJNFKPFGVDN-BKSPAHHJSA-N
Final Isomeric SMILES	CC(C)C[C@H](N1C(=O)N2CCC3=C4C=CC=C[C]4N[C@H]3[C@@]2(C)C1=O)C(=O)NC5CCCC5
SMILES	CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)[C@@H]1[NH][C]3[C](=C1CC2)[CH]=[CH][CH]=[CH]3)[C]([NH]C1CCCC1)=O)C
Gibbs energy	-1407.648072
Thermal correction to Energy	0.6284
Thermal correction to Enthalpy	0.629345
Thermal correction to Gibbs energy	0.537049