CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41674 (13051)

Formula C₆H₈O₂

MW 112.13

InChIKey OILAIQUEIWYQPH-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 0.16

logP 0.6986

PSA 34.14

MR 29.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.32284

PM7_Total_Energy_ev -1435.57126

PM7_Electronic_Energy_ev -6203.84945

PM7_Dipole_Debye 5.07357

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 142.92

PM7_COSMO_Volue_cubic_ang 137.36

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 9.308

PM7_Global_Hardness_ev 4.654

PM7_Global_Softness_ev 0.21486892995272883

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.1635

PM7_Electrophilicity_ev 2.810832079931242

OPENEYE_Name cyclohexane-1,2-dione

SMILES C1(=O)C(=O)CCCC1

Canonical_SMILES O=C1CCCCC1=O

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

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

AuxInfo 1/0/N:5,6,3,4,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCCCCCOOHHHHHHHH/rB:s1;s1;s2;s3;s4s5;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI41674

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41674.sdf

Formula	C₆H₈O₂
MW	112.13
InChIKey	OILAIQUEIWYQPH-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	0.16
logP	0.6986
PSA	34.14
MR	29.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.32284
PM7_Total_Energy_ev	-1435.57126
PM7_Electronic_Energy_ev	-6203.84945
PM7_Dipole_Debye	5.07357
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	142.92
PM7_COSMO_Volue_cubic_ang	137.36
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	9.308
PM7_Global_Hardness_ev	4.654
PM7_Global_Softness_ev	0.21486892995272883
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.1635
PM7_Electrophilicity_ev	2.810832079931242
OPENEYE_Name	cyclohexane-1,2-dione
SMILES	C1(=O)C(=O)CCCC1
Canonical_SMILES	O=C1CCCCC1=O
InChI	1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
InChI_3D	1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
AuxInfo	1/0/N:5,6,3,4,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCCCCCOOHHHHHHHH/rB:s1;s1;s2;s3;s4s5;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI41674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41674.sdf