CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188931_t0 (103208)

Formula C₅H₅O₃

MW 113.09

InChIKey JGAAAWQBYJNOIW-AGBAMWCKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

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 0.59

logP 0.3736

PSA 46.53

MR 26.4178

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.62602

PM7_Total_Energy_ev -1569.404

PM7_Electronic_Energy_ev -6175.19399

PM7_Dipole_Debye 4.5482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.378

PM7_LUMO_Energy_ev 5.472

PM7_COSMO_Area_square_ang 135.78

PM7_COSMO_Volue_cubic_ang 126.29

PM7_Electron_Affinity_ev -5.472

PM7_Ionization_Energy_ev 4.378

PM7_Energy_Gap_ev 9.85

PM7_Global_Hardness_ev 4.925

PM7_Global_Softness_ev 0.20304568527918782

PM7_Chemical_Potential_ev 0.547

PM7_Electronigativity_ev -0.547

PM7_Back_Donation_Energy_ev -1.23125

PM7_Electrophilicity_ev 0.030376548223350255

OPENEYE_Name (2~{R})-2-methyl-5-oxo-2~{H}-furan-3-olate

SMILES C1=C(C(OC1=O)C)[O-]

Canonical_SMILES O=C1C=C([C@H](O1)C)O

InChI 1/C5H6O3/c1-3-4(6)2-5(7)8-3/h2-3,6H,1H3/p-1/fC5H5O3/h6h/q-1

InChI_3D 1S/C5H6O3/c1-3-4(6)2-5(7)8-3/h2-3,6H,1H3/t3-/m1/s1

AuxInfo 1/1/N:5,1,4,2,3,6,7,8/F:m/rA:13cCCCCCO-OOHHHHH/rB:d1;s1;s2;s4;s2;d3;s3s4;s1;s4;s5;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;-.2944,-.4041,0;1.5638,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;

Duplicates ChEBI188931_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188931_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188931_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188931_t0.sdf

Formula	C₅H₅O₃
MW	113.09
InChIKey	JGAAAWQBYJNOIW-AGBAMWCKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
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	0.59
logP	0.3736
PSA	46.53
MR	26.4178
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.62602
PM7_Total_Energy_ev	-1569.404
PM7_Electronic_Energy_ev	-6175.19399
PM7_Dipole_Debye	4.5482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.378
PM7_LUMO_Energy_ev	5.472
PM7_COSMO_Area_square_ang	135.78
PM7_COSMO_Volue_cubic_ang	126.29
PM7_Electron_Affinity_ev	-5.472
PM7_Ionization_Energy_ev	4.378
PM7_Energy_Gap_ev	9.85
PM7_Global_Hardness_ev	4.925
PM7_Global_Softness_ev	0.20304568527918782
PM7_Chemical_Potential_ev	0.547
PM7_Electronigativity_ev	-0.547
PM7_Back_Donation_Energy_ev	-1.23125
PM7_Electrophilicity_ev	0.030376548223350255
OPENEYE_Name	(2~{R})-2-methyl-5-oxo-2~{H}-furan-3-olate
SMILES	C1=C(C(OC1=O)C)[O-]
Canonical_SMILES	O=C1C=C([C@H](O1)C)O
InChI	1/C5H6O3/c1-3-4(6)2-5(7)8-3/h2-3,6H,1H3/p-1/fC5H5O3/h6h/q-1
InChI_3D	1S/C5H6O3/c1-3-4(6)2-5(7)8-3/h2-3,6H,1H3/t3-/m1/s1
AuxInfo	1/1/N:5,1,4,2,3,6,7,8/F:m/rA:13cCCCCCO-OOHHHHH/rB:d1;s1;s2;s4;s2;d3;s3s4;s1;s4;s5;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;-.2944,-.4041,0;1.5638,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;
Duplicates	ChEBI188931_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188931_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188931_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188931_t0.sdf