CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17766_t0 (6612)

Formula C₆H₈O₂

MW 112.13

InChIKey HJSLFCCWAKVHIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.6986

PSA 34.14

MR 29.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.31387

PM7_Total_Energy_ev -1435.96191

PM7_Electronic_Energy_ev -6177.8461

PM7_Dipole_Debye 3.67742

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.487

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 143.07

PM7_COSMO_Volue_cubic_ang 137.31

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 10.487

PM7_Energy_Gap_ev 10.748

PM7_Global_Hardness_ev 5.374

PM7_Global_Softness_ev 0.18608113137327875

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.3435

PM7_Electrophilicity_ev 2.4323380163751396

OPENEYE_Name cyclohexane-1,3-dione

SMILES C1(=O)CC(=O)CCC1

Canonical_SMILES O=C1CCCC(=O)C1

InChI 1/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

InChI_3D 1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

AuxInfo 1/0/N:6,4,5,3,1,2,7,8/E:(2,3)(5,6)(7,8)/rA:16nCCCCCCOOHHHHHHHH/rB:;s1s2;s1;s2;s4s5;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:0,-1.0052,0;.8675,.5077,0;;.8675,-1.5027,0;1.735,0,0;1.735,-1.0052,0;-.8653,-1.5065,0;.8675,1.5077,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;2.2275,-.9189,0;1.9051,-1.4754,0;

Duplicates ChEBI17766_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t0.sdf

Formula	C₆H₈O₂
MW	112.13
InChIKey	HJSLFCCWAKVHIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.6986
PSA	34.14
MR	29.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.31387
PM7_Total_Energy_ev	-1435.96191
PM7_Electronic_Energy_ev	-6177.8461
PM7_Dipole_Debye	3.67742
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.487
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	143.07
PM7_COSMO_Volue_cubic_ang	137.31
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	10.487
PM7_Energy_Gap_ev	10.748
PM7_Global_Hardness_ev	5.374
PM7_Global_Softness_ev	0.18608113137327875
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.3435
PM7_Electrophilicity_ev	2.4323380163751396
OPENEYE_Name	cyclohexane-1,3-dione
SMILES	C1(=O)CC(=O)CCC1
Canonical_SMILES	O=C1CCCC(=O)C1
InChI	1/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
InChI_3D	1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
AuxInfo	1/0/N:6,4,5,3,1,2,7,8/E:(2,3)(5,6)(7,8)/rA:16nCCCCCCOOHHHHHHHH/rB:;s1s2;s1;s2;s4s5;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:0,-1.0052,0;.8675,.5077,0;;.8675,-1.5027,0;1.735,0,0;1.735,-1.0052,0;-.8653,-1.5065,0;.8675,1.5077,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;2.2275,-.9189,0;1.9051,-1.4754,0;
Duplicates	ChEBI17766_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t0.sdf