CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28286 (8132)

Formula C₆H₈O₂

MW 112.13

InChIKey DCZFGQYXRKMVFG-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 -0.66

logP 0.6986

PSA 34.14

MR 29.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.2945

PM7_Total_Energy_ev -1435.96064

PM7_Electronic_Energy_ev -6186.67148

PM7_Dipole_Debye 0.0033

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.31

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 142.83

PM7_COSMO_Volue_cubic_ang 137.49

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 10.31

PM7_Energy_Gap_ev 10.457

PM7_Global_Hardness_ev 5.2285

PM7_Global_Softness_ev 0.1912594434350196

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.307125

PM7_Electrophilicity_ev 2.4693164626565935

OPENEYE_Name cyclohexane-1,4-dione

SMILES C1(=O)CCC(=O)CC1

Canonical_SMILES O=C1CCC(=O)CC1

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

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

AuxInfo 1/0/N:3,5,4,6,1,2,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:16nCCCCCCOOHHHHHHHH/rB:;s1;s1;s2s3;s2s4;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:.8675,-.4975,0;.8675,1.5129,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,2.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates ChEBI28286

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28286.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28286.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28286.sdf

Formula	C₆H₈O₂
MW	112.13
InChIKey	DCZFGQYXRKMVFG-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	-0.66
logP	0.6986
PSA	34.14
MR	29.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.2945
PM7_Total_Energy_ev	-1435.96064
PM7_Electronic_Energy_ev	-6186.67148
PM7_Dipole_Debye	0.0033
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.31
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	142.83
PM7_COSMO_Volue_cubic_ang	137.49
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	10.31
PM7_Energy_Gap_ev	10.457
PM7_Global_Hardness_ev	5.2285
PM7_Global_Softness_ev	0.1912594434350196
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.307125
PM7_Electrophilicity_ev	2.4693164626565935
OPENEYE_Name	cyclohexane-1,4-dione
SMILES	C1(=O)CCC(=O)CC1
Canonical_SMILES	O=C1CCC(=O)CC1
InChI	1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
InChI_3D	1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
AuxInfo	1/0/N:3,5,4,6,1,2,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:16nCCCCCCOOHHHHHHHH/rB:;s1;s1;s2s3;s2s4;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:.8675,-.4975,0;.8675,1.5129,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,2.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	ChEBI28286
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28286.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28286.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28286.sdf