CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6177 (2720)

Formula C₅H₈O₅

MW 148.12

InChIKey XXBSUZSONOQQGK-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 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP -2.3741

PSA 86.99

MR 28.8054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.70998

PM7_Total_Energy_ev -2198.40079

PM7_Electronic_Energy_ev -10185.63523

PM7_Dipole_Debye 4.96661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.644

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 156.65

PM7_COSMO_Volue_cubic_ang 157.01

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 10.644

PM7_Energy_Gap_ev 10.855

PM7_Global_Hardness_ev 5.4275

PM7_Global_Softness_ev 0.18424689083371718

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -1.356875

PM7_Electrophilicity_ev 2.506851427913404

OPENEYE_Name (3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-one

SMILES C1(=O)C(C(C(CO1)O)O)O

Canonical_SMILES O[C@H]1COC(=O)[C@@H]([C@H]1O)O

InChI 1/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2

InChI_3D 1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1

AuxInfo 1/0/N:2,4,5,3,1,9,10,8,6,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;s1s2;s3;s4;s5;s2;s2;s3;s4;s5;s8;s9;s10;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-1.735,2.0001,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;

Duplicates ChEBI6177;ChEBI15867;ChEBI194242

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6177.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	XXBSUZSONOQQGK-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	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	-2.3741
PSA	86.99
MR	28.8054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.70998
PM7_Total_Energy_ev	-2198.40079
PM7_Electronic_Energy_ev	-10185.63523
PM7_Dipole_Debye	4.96661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.644
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	156.65
PM7_COSMO_Volue_cubic_ang	157.01
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	10.644
PM7_Energy_Gap_ev	10.855
PM7_Global_Hardness_ev	5.4275
PM7_Global_Softness_ev	0.18424689083371718
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-1.356875
PM7_Electrophilicity_ev	2.506851427913404
OPENEYE_Name	(3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-one
SMILES	C1(=O)C(C(C(CO1)O)O)O
Canonical_SMILES	O[C@H]1COC(=O)[C@@H]([C@H]1O)O
InChI	1/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2
InChI_3D	1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1
AuxInfo	1/0/N:2,4,5,3,1,9,10,8,6,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;s1s2;s3;s4;s5;s2;s2;s3;s4;s5;s8;s9;s10;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-1.735,2.0001,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.1236,-1.3417,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.9551,-1.2359,0;2.9122,.4164,0;.9521,-1.8113,0;
Duplicates	ChEBI6177;ChEBI15867;ChEBI194242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6177.sdf