CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183447_s0 (98257)

Formula C₆H₈O₄

MW 144.13

InChIKey PBEXSRJMCVDBFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP -0.5656

PSA 55.76

MR 31.8998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.39313

PM7_Total_Energy_ev -2025.08336

PM7_Electronic_Energy_ev -9288.51891

PM7_Dipole_Debye 5.74337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.298

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 164.36

PM7_COSMO_Volue_cubic_ang 161.78

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 10.298

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -5.428

PM7_Electronigativity_ev 5.428

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 3.0249675564681726

OPENEYE_Name (3~{R})-3-hydroxy-4-methoxy-2,3-dihydropyran-6-one

SMILES C1=C(C(COC1=O)O)OC

Canonical_SMILES COC1=CC(=O)OC[C@H]1O

InChI 1/C6H8O4/c1-9-5-2-6(8)10-3-4(5)7/h2,4,7H,3H2,1H3

InChI_3D 1S/C6H8O4/c1-9-5-2-6(8)10-3-4(5)7/h2,4,7H,3H2,1H3/t4-/m1/s1

AuxInfo 1/0/N:6,1,4,5,2,3,9,7,10,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2s4;;d3;s3s4;s5;s2s6;s1;s4;s4;s5;s6;s6;s6;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;2.5912,.7997,0;0,-1,0;-1.3001,.2469,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.9122,.4164,0;

Duplicates ChEBI183447_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183447_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183447_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183447_s0.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	PBEXSRJMCVDBFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	-0.5656
PSA	55.76
MR	31.8998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.39313
PM7_Total_Energy_ev	-2025.08336
PM7_Electronic_Energy_ev	-9288.51891
PM7_Dipole_Debye	5.74337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.298
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	164.36
PM7_COSMO_Volue_cubic_ang	161.78
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	10.298
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-5.428
PM7_Electronigativity_ev	5.428
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	3.0249675564681726
OPENEYE_Name	(3~{R})-3-hydroxy-4-methoxy-2,3-dihydropyran-6-one
SMILES	C1=C(C(COC1=O)O)OC
Canonical_SMILES	COC1=CC(=O)OC[C@H]1O
InChI	1/C6H8O4/c1-9-5-2-6(8)10-3-4(5)7/h2,4,7H,3H2,1H3
InChI_3D	1S/C6H8O4/c1-9-5-2-6(8)10-3-4(5)7/h2,4,7H,3H2,1H3/t4-/m1/s1
AuxInfo	1/0/N:6,1,4,5,2,3,9,7,10,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2s4;;d3;s3s4;s5;s2s6;s1;s4;s4;s5;s6;s6;s6;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;2.5912,.7997,0;0,-1,0;-1.3001,.2469,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.9122,.4164,0;
Duplicates	ChEBI183447_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183447_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183447_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183447_s0.sdf