CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188930_t0 (103206)

Formula C₅H₆O₃

MW 114.1

InChIKey JGAAAWQBYJNOIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.3736

PSA 46.53

MR 26.4178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.21192

PM7_Total_Energy_ev -1580.49664

PM7_Electronic_Energy_ev -6381.76517

PM7_Dipole_Debye 4.84374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.578

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 138.58

PM7_COSMO_Volue_cubic_ang 129.87

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 10.578

PM7_Energy_Gap_ev 10.079

PM7_Global_Hardness_ev 5.0395

PM7_Global_Softness_ev 0.19843238416509573

PM7_Chemical_Potential_ev -5.5385

PM7_Electronigativity_ev 5.5385

PM7_Back_Donation_Energy_ev -1.259875

PM7_Electrophilicity_ev 3.0434549310447463

OPENEYE_Name (2~{R})-3-hydroxy-2-methyl-2~{H}-furan-5-one

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

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

AuxInfo 1/0/N:5,1,4,2,3,8,6,7/rA:14cCCCCCOOOHHHHHH/rB:d1;s1;s2;s4;d3;s3s4;s2;s1;s4;s5;s5;s5;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;1.5638,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;1.3844,-1.2663,0;

Duplicates ChEBI188930_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t0.sdf

Formula	C₅H₆O₃
MW	114.1
InChIKey	JGAAAWQBYJNOIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.3736
PSA	46.53
MR	26.4178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.21192
PM7_Total_Energy_ev	-1580.49664
PM7_Electronic_Energy_ev	-6381.76517
PM7_Dipole_Debye	4.84374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.578
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	138.58
PM7_COSMO_Volue_cubic_ang	129.87
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	10.578
PM7_Energy_Gap_ev	10.079
PM7_Global_Hardness_ev	5.0395
PM7_Global_Softness_ev	0.19843238416509573
PM7_Chemical_Potential_ev	-5.5385
PM7_Electronigativity_ev	5.5385
PM7_Back_Donation_Energy_ev	-1.259875
PM7_Electrophilicity_ev	3.0434549310447463
OPENEYE_Name	(2~{R})-3-hydroxy-2-methyl-2~{H}-furan-5-one
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
InChI_3D	1S/C5H6O3/c1-3-4(6)2-5(7)8-3/h2-3,6H,1H3/t3-/m1/s1
AuxInfo	1/0/N:5,1,4,2,3,8,6,7/rA:14cCCCCCOOOHHHHHH/rB:d1;s1;s2;s4;d3;s3s4;s2;s1;s4;s5;s5;s5;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;1.5638,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;1.3844,-1.2663,0;
Duplicates	ChEBI188930_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t0.sdf