CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182178 (97407)

Formula C₆H₆O₃

MW 126.11

InChIKey MFGALGYVFGDXIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.4062

PSA 43.37

MR 29.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.77831

PM7_Total_Energy_ev -1703.17412

PM7_Electronic_Energy_ev -7246.75

PM7_Dipole_Debye 4.67271

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.035

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 150.19

PM7_COSMO_Volue_cubic_ang 144.32

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 11.035

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -6.343

PM7_Electronigativity_ev 6.343

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 4.287473252344416

OPENEYE_Name 3,4-dimethylfuran-2,5-dione

SMILES C1(=C(C(=O)OC1=O)C)C

Canonical_SMILES O=C1OC(=O)C(=C1C)C

InChI 1/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3

InChI_3D 1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:15nCCCCCCOOOHHHHHH/rB:d1;s1;s2;s1;s2;d3;d4;s3s4;s5;s5;s5;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;

Duplicates ChEBI182178

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182178.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	MFGALGYVFGDXIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.4062
PSA	43.37
MR	29.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.77831
PM7_Total_Energy_ev	-1703.17412
PM7_Electronic_Energy_ev	-7246.75
PM7_Dipole_Debye	4.67271
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.035
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	150.19
PM7_COSMO_Volue_cubic_ang	144.32
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	11.035
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-6.343
PM7_Electronigativity_ev	6.343
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	4.287473252344416
OPENEYE_Name	3,4-dimethylfuran-2,5-dione
SMILES	C1(=C(C(=O)OC1=O)C)C
Canonical_SMILES	O=C1OC(=O)C(=C1C)C
InChI	1/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3
InChI_3D	1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:15nCCCCCCOOOHHHHHH/rB:d1;s1;s2;s1;s2;d3;d4;s3s4;s5;s5;s5;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;
Duplicates	ChEBI182178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182178.sdf