CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17039 (6096)

Formula C₆H₈O₆

MW 176.13

InChIKey JBQGSJDKHSBLDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP -2.8066

PSA 104.06

MR 33.8124

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.63575

PM7_Total_Energy_ev -2615.94993

PM7_Electronic_Energy_ev -12895.01311

PM7_Dipole_Debye 4.56882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.523

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 179.26

PM7_COSMO_Volue_cubic_ang 183.01

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 10.523

PM7_Energy_Gap_ev 10.467

PM7_Global_Hardness_ev 5.2335

PM7_Global_Softness_ev 0.19107671730199674

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -1.308375

PM7_Electrophilicity_ev 2.6730496082927298

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S})-3,4,5-trihydroxy-6-oxo-tetrahydropyran-2-carbaldehyde

SMILES C1(=O)C(C(C(C(O1)C=O)O)O)O

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

InChI 1/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H

InChI_3D 1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1

AuxInfo 1/0/N:2,4,6,5,3,1,8,12,11,10,7,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s1s4;s3;s5;s6;s2;s3;s4;s5;s6;s10;s11;s12;/rC:-.8675,1.5027,0;1.2132,2.441,0;-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-1.735,2.0001,0;2.1987,2.6108,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;.8933,2.8253,0;-1.36,.5838,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI17039

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17039.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17039.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17039.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	JBQGSJDKHSBLDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	-2.8066
PSA	104.06
MR	33.8124
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.63575
PM7_Total_Energy_ev	-2615.94993
PM7_Electronic_Energy_ev	-12895.01311
PM7_Dipole_Debye	4.56882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.523
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	179.26
PM7_COSMO_Volue_cubic_ang	183.01
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	10.523
PM7_Energy_Gap_ev	10.467
PM7_Global_Hardness_ev	5.2335
PM7_Global_Softness_ev	0.19107671730199674
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-1.308375
PM7_Electrophilicity_ev	2.6730496082927298
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-3,4,5-trihydroxy-6-oxo-tetrahydropyran-2-carbaldehyde
SMILES	C1(=O)C(C(C(C(O1)C=O)O)O)O
Canonical_SMILES	O=C[C@H]1OC(=O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H
InChI_3D	1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1
AuxInfo	1/0/N:2,4,6,5,3,1,8,12,11,10,7,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s1s4;s3;s5;s6;s2;s3;s4;s5;s6;s10;s11;s12;/rC:-.8675,1.5027,0;1.2132,2.441,0;-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-1.735,2.0001,0;2.1987,2.6108,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;.8933,2.8253,0;-1.36,.5838,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI17039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17039.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17039.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17039.sdf