CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16669_t0 (5805)

Formula C₆H₉O₆

MW 177.13

InChIKey UCYNJPYWOSFBAT-DHWHWDSJNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP -2.2557

PSA 115.06

MR 36.4132

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.90662

PM7_Total_Energy_ev -2632.76132

PM7_Electronic_Energy_ev -12674.7831

PM7_Dipole_Debye 9.50843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.314

PM7_LUMO_Energy_ev 2.857

PM7_COSMO_Area_square_ang 190.44

PM7_COSMO_Volue_cubic_ang 193.54

PM7_Electron_Affinity_ev -2.857

PM7_Ionization_Energy_ev 5.314

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -1.2285

PM7_Electronigativity_ev 1.2285

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 0.184703494064374

OPENEYE_Name (3~{R},4~{S})-3,4,6-trihydroxy-5-oxo-hexanoate

SMILES C(=O)(CO)C(C(CC(=O)[O-])O)O

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

InChI 1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/fC6H9O6/q-1

InChI_3D 1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1

AuxInfo 1/1/N:4,3,6,1,2,5,10,12,8,7,9,11/E:(10,11)/F:m/E:m/rA:21cCCCCCCO-OOOOOHHHHHHHHH/rB:;s1;s2;s1;s4s5;s2;d1;d2;s3;s5;s6;s3;s3;s4;s4;s5;s6;s10;s11;s12;/rC:;-2,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-1.5,4.3301,0;1,0,0;-3,3.4641,0;-1,-1.7321,0;.366,1.366,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.933,.616,0;-.567,1.9821,0;-.75,-2.1651,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates ChEBI16669_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t0.sdf

Formula	C₆H₉O₆
MW	177.13
InChIKey	UCYNJPYWOSFBAT-DHWHWDSJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	-2.2557
PSA	115.06
MR	36.4132
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.90662
PM7_Total_Energy_ev	-2632.76132
PM7_Electronic_Energy_ev	-12674.7831
PM7_Dipole_Debye	9.50843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.314
PM7_LUMO_Energy_ev	2.857
PM7_COSMO_Area_square_ang	190.44
PM7_COSMO_Volue_cubic_ang	193.54
PM7_Electron_Affinity_ev	-2.857
PM7_Ionization_Energy_ev	5.314
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-1.2285
PM7_Electronigativity_ev	1.2285
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	0.184703494064374
OPENEYE_Name	(3~{R},4~{S})-3,4,6-trihydroxy-5-oxo-hexanoate
SMILES	C(=O)(CO)C(C(CC(=O)[O-])O)O
Canonical_SMILES	OCC(=O)[C@H]([C@@H](CC(=O)O)O)O
InChI	1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/fC6H9O6/q-1
InChI_3D	1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1
AuxInfo	1/1/N:4,3,6,1,2,5,10,12,8,7,9,11/E:(10,11)/F:m/E:m/rA:21cCCCCCCO-OOOOOHHHHHHHHH/rB:;s1;s2;s1;s4s5;s2;d1;d2;s3;s5;s6;s3;s3;s4;s4;s5;s6;s10;s11;s12;/rC:;-2,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-1.5,4.3301,0;1,0,0;-3,3.4641,0;-1,-1.7321,0;.366,1.366,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.933,.616,0;-.567,1.9821,0;-.75,-2.1651,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	ChEBI16669_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t0.sdf