retrievium

C[C@H]1CCCC[NH+]1CCCNC(=O)C(=O)Nc2ccc3c(c2)C(=O)N(C3=O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H]1CCCC[NH+]1CCCNC(=O)C(=O)Nc2ccc3c(c2)C(=O)N(C3=O)C
Molar mass	387.20323
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.72202
Number of basis functions	474
Zero Point Vibrational Energy	0.503276
InChI	InChI=1/C20H27N4O4/c1-13-6-3-4-10-24(13)11-5-9-21-17(25)18(26)22-14-7-8-15-16(12-14)20(28)23(2)19(15)27/h7-8,12-13,24H,3-6,9-11H2,1-2H3,(H,21,25)(H,22,26)/t13-/m0/s1/f/h21-22H
Number of occupied orbitals	103
Energy at 0K	-1289.730324
Input SMILES	O=C(C(=O)NCCC[NH+]1CCCC[C@@H]1C)Nc1ccc2c(c1)C(=O)N(C2=O)C
Number of orbitals	474
Number of virtual orbitals	371
Standard InChI	InChI=1S/C20H27N4O4/c1-13-6-3-4-10-24(13)11-5-9-21-17(25)18(26)22-14-7-8-15-16(12-14)20(28)23(2)19(15)27/h7-8,12-13,24H,3-6,9-11H2,1-2H3,(H,21,25)(H,22,26)/t13-/m0/s1
Total Energy	-1289.704687
Entropy	2.944994D-04
Number of imaginary frequencies	0
Enthalpy	-1289.703743
Standard InChI Key	InChIKey=CDEFGNPKCSPXBD-ZDUSSCGKSA-N
Final Isomeric SMILES	C[C@H]1CCCC[NH]1CCCNC(=O)C(=O)N[C]2[CH][CH][C]3[C]([CH]2)C(=O)N(C)C3=O
SMILES	C[C@H]1CCCC[NH]1CCC[NH][C](=O)C(=O)N[C]1[CH][CH][C]2[C]([CH]1)C(=O)N(C2=O)C
Gibbs energy	-1289.791548
Thermal correction to Energy	0.528912
Thermal correction to Enthalpy	0.529857
Thermal correction to Gibbs energy	0.442051