CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16669_t1 (5806)

Formula C₆H₉O₆

MW 177.13

InChIKey HPITTXOWHLWIEK-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 3

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 -1.55

logP -2.2573

PSA 115.06

MR 36.4132

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.13038

PM7_Total_Energy_ev -2632.47646

PM7_Electronic_Energy_ev -12972.09263

PM7_Dipole_Debye 10.45311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.089

PM7_LUMO_Energy_ev 2.887

PM7_COSMO_Area_square_ang 183.45

PM7_COSMO_Volue_cubic_ang 192.12

PM7_Electron_Affinity_ev -2.887

PM7_Ionization_Energy_ev 5.089

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -1.101

PM7_Electronigativity_ev 1.101

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 0.15198106820461385

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

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

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

InChI 1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/fC6H9O6/q-1

InChI_3D 1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4-,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:21cCCCCCCOOO-OOOHHHHHHHHH/rB:;s1;s2;s1;s4s5;d2;s1;s2;d3;s5;s6;s1;s3;s4;s4;s5;s6;s8;s11;s12;/rC:;-4,0,0;1,0,0;-3,0,0;-1,0,0;-2,0,0;-4.5,-.866,0;0,-1,0;-4.5,.866,0;1.5,-.866,0;-1,1,0;-2,-1,0;0,.5,0;1.25,.433,0;-3,-.5,0;-3,.5,0;-1,-.5,0;-2,.5,0;.433,-1.25,0;-.567,1.25,0;-2.433,-1.25,0;

Duplicates ChEBI16669_t1;ChEBI27972_t1;ChEBI58852

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t1.sdf

Formula	C₆H₉O₆
MW	177.13
InChIKey	HPITTXOWHLWIEK-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	3
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	-1.55
logP	-2.2573
PSA	115.06
MR	36.4132
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.13038
PM7_Total_Energy_ev	-2632.47646
PM7_Electronic_Energy_ev	-12972.09263
PM7_Dipole_Debye	10.45311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.089
PM7_LUMO_Energy_ev	2.887
PM7_COSMO_Area_square_ang	183.45
PM7_COSMO_Volue_cubic_ang	192.12
PM7_Electron_Affinity_ev	-2.887
PM7_Ionization_Energy_ev	5.089
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-1.101
PM7_Electronigativity_ev	1.101
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	0.15198106820461385
OPENEYE_Name	(3~{R},4~{S},5~{S})-3,4,5-trihydroxy-6-oxo-hexanoate
SMILES	C(C=O)(C(C(CC(=O)[O-])O)O)O
Canonical_SMILES	O=C[C@H]([C@H]([C@@H](CC(=O)O)O)O)O
InChI	1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/fC6H9O6/q-1
InChI_3D	1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4-,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:21cCCCCCCOOO-OOOHHHHHHHHH/rB:;s1;s2;s1;s4s5;d2;s1;s2;d3;s5;s6;s1;s3;s4;s4;s5;s6;s8;s11;s12;/rC:;-4,0,0;1,0,0;-3,0,0;-1,0,0;-2,0,0;-4.5,-.866,0;0,-1,0;-4.5,.866,0;1.5,-.866,0;-1,1,0;-2,-1,0;0,.5,0;1.25,.433,0;-3,-.5,0;-3,.5,0;-1,-.5,0;-2,.5,0;.433,-1.25,0;-.567,1.25,0;-2.433,-1.25,0;
Duplicates	ChEBI16669_t1;ChEBI27972_t1;ChEBI58852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16669_t1.sdf