CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17011_t0 (6073)

Formula C₆H₁₀O₆

MW 178.14

InChIKey AWQIYVPBMVSGCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP -3.169

PSA 115.06

MR 36.0032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.36278

PM7_Total_Energy_ev -2643.33835

PM7_Electronic_Energy_ev -12950.96151

PM7_Dipole_Debye 1.66425

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.786

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 192.45

PM7_COSMO_Volue_cubic_ang 194.64

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 10.786

PM7_Energy_Gap_ev 10.256

PM7_Global_Hardness_ev 5.128

PM7_Global_Softness_ev 0.19500780031201248

PM7_Chemical_Potential_ev -5.658

PM7_Electronigativity_ev 5.658

PM7_Back_Donation_Energy_ev -1.282

PM7_Electrophilicity_ev 3.121388845553822

OPENEYE_Name (3~{S},4~{S})-1,3,4,6-tetrahydroxyhexane-2,5-dione

SMILES C(=O)(CO)C(C(C(=O)CO)O)O

Canonical_SMILES OCC(=O)[C@H]([C@@H](C(=O)CO)O)O

InChI 1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2

InChI_3D 1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1

AuxInfo 1/0/N:3,4,1,2,5,6,9,10,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s1;s2;s1;s2s5;d1;d2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s9;s10;s11;s12;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2.5,2.5981,0;-1,-1.7321,0;-.5,4.3301,0;.366,1.366,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,3.7141,0;-.567,3.2141,0;-.933,.616,0;-.567,1.9821,0;-.75,-2.1651,0;-.75,4.7631,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates ChEBI17011_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t0.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	AWQIYVPBMVSGCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	-3.169
PSA	115.06
MR	36.0032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.36278
PM7_Total_Energy_ev	-2643.33835
PM7_Electronic_Energy_ev	-12950.96151
PM7_Dipole_Debye	1.66425
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.786
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	192.45
PM7_COSMO_Volue_cubic_ang	194.64
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	10.786
PM7_Energy_Gap_ev	10.256
PM7_Global_Hardness_ev	5.128
PM7_Global_Softness_ev	0.19500780031201248
PM7_Chemical_Potential_ev	-5.658
PM7_Electronigativity_ev	5.658
PM7_Back_Donation_Energy_ev	-1.282
PM7_Electrophilicity_ev	3.121388845553822
OPENEYE_Name	(3~{S},4~{S})-1,3,4,6-tetrahydroxyhexane-2,5-dione
SMILES	C(=O)(CO)C(C(C(=O)CO)O)O
Canonical_SMILES	OCC(=O)[C@H]([C@@H](C(=O)CO)O)O
InChI	1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2
InChI_3D	1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1
AuxInfo	1/0/N:3,4,1,2,5,6,9,10,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s1;s2;s1;s2s5;d1;d2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s9;s10;s11;s12;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2.5,2.5981,0;-1,-1.7321,0;-.5,4.3301,0;.366,1.366,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,3.7141,0;-.567,3.2141,0;-.933,.616,0;-.567,1.9821,0;-.75,-2.1651,0;-.75,4.7631,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	ChEBI17011_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t0.sdf