CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50070_t0 (14296)

Formula C₆H₈O₄

MW 144.13

InChIKey XUKJGZOHRVCEJL-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -0.6115

PSA 66.76

MR 32.3866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.168

PM7_Total_Energy_ev -2025.10014

PM7_Electronic_Energy_ev -9197.57269

PM7_Dipole_Debye 4.27178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 164.78

PM7_COSMO_Volue_cubic_ang 160.83

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.9672337917485265

OPENEYE_Name (2~{S})-4-hydroxy-2-(hydroxymethyl)-2~{H}-pyran-5-one

SMILES C1=C(C(=O)COC1CO)O

Canonical_SMILES OC1=C[C@@H](CO)OCC1=O

InChI 1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2

InChI_3D 1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1

AuxInfo 1/0/N:1,6,4,5,2,3,10,9,7,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:d1;s2;s3;s1;s5;d3;s4s5;s2;s6;s1;s4;s4;s5;s6;s6;s9;s10;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.4725,3.1448,0;1.7328,-.0038,0;0,2.0104,0;0,-1,0;-1.8182,4.0831,0;-1.3001,.2469,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.433,-1.25,0;-2.311,4.168,0;

Duplicates ChEBI50070_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t0.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	XUKJGZOHRVCEJL-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-0.6115
PSA	66.76
MR	32.3866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.168
PM7_Total_Energy_ev	-2025.10014
PM7_Electronic_Energy_ev	-9197.57269
PM7_Dipole_Debye	4.27178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	164.78
PM7_COSMO_Volue_cubic_ang	160.83
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.9672337917485265
OPENEYE_Name	(2~{S})-4-hydroxy-2-(hydroxymethyl)-2~{H}-pyran-5-one
SMILES	C1=C(C(=O)COC1CO)O
Canonical_SMILES	OC1=C[C@@H](CO)OCC1=O
InChI	1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2
InChI_3D	1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1
AuxInfo	1/0/N:1,6,4,5,2,3,10,9,7,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:d1;s2;s3;s1;s5;d3;s4s5;s2;s6;s1;s4;s4;s5;s6;s6;s9;s10;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.4725,3.1448,0;1.7328,-.0038,0;0,2.0104,0;0,-1,0;-1.8182,4.0831,0;-1.3001,.2469,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.433,-1.25,0;-2.311,4.168,0;
Duplicates	ChEBI50070_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t0.sdf