CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37448 (12070)

Formula C₆H₉O₅

MW 161.13

InChIKey FRIWJYNKZPJVRL-MYVQPQIZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP -1.2281

PSA 94.83

MR 35.2514

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.16537

PM7_Total_Energy_ev -2337.03908

PM7_Electronic_Energy_ev -10904.30552

PM7_Dipole_Debye 11.37711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.808

PM7_LUMO_Energy_ev 4.187

PM7_COSMO_Area_square_ang 183.7

PM7_COSMO_Volue_cubic_ang 187.38

PM7_Electron_Affinity_ev -4.187

PM7_Ionization_Energy_ev 4.808

PM7_Energy_Gap_ev 8.995

PM7_Global_Hardness_ev 4.4975

PM7_Global_Softness_ev 0.22234574763757642

PM7_Chemical_Potential_ev -0.3105

PM7_Electronigativity_ev 0.3105

PM7_Back_Donation_Energy_ev -1.124375

PM7_Electrophilicity_ev 0.010718204558087826

OPENEYE_Name (4~{S},5~{S})-4,5-dihydroxy-2-oxo-hexanoate

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

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

InChI 1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/fC6H9O5/q-1

InChI_3D 1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,10,11,8,7,9/E:(10,11)/F:m/E:m/rA:20cCCCCCCO-OOOOHHHHHHHHH/rB:s1;;s1;s3;s4s5;s2;d1;d2;s5;s6;s3;s3;s3;s4;s4;s5;s6;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-2.366,2.0981,0;-.134,2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.433,1.4821,0;-2.799,2.3481,0;.299,1.9821,0;

Duplicates ChEBI37448;ChEBI58371;ChEBI58378

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37448.sdf

Formula	C₆H₉O₅
MW	161.13
InChIKey	FRIWJYNKZPJVRL-MYVQPQIZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	-1.2281
PSA	94.83
MR	35.2514
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.16537
PM7_Total_Energy_ev	-2337.03908
PM7_Electronic_Energy_ev	-10904.30552
PM7_Dipole_Debye	11.37711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.808
PM7_LUMO_Energy_ev	4.187
PM7_COSMO_Area_square_ang	183.7
PM7_COSMO_Volue_cubic_ang	187.38
PM7_Electron_Affinity_ev	-4.187
PM7_Ionization_Energy_ev	4.808
PM7_Energy_Gap_ev	8.995
PM7_Global_Hardness_ev	4.4975
PM7_Global_Softness_ev	0.22234574763757642
PM7_Chemical_Potential_ev	-0.3105
PM7_Electronigativity_ev	0.3105
PM7_Back_Donation_Energy_ev	-1.124375
PM7_Electrophilicity_ev	0.010718204558087826
OPENEYE_Name	(4~{S},5~{S})-4,5-dihydroxy-2-oxo-hexanoate
SMILES	C(=O)(C(=O)[O-])CC(C(C)O)O
Canonical_SMILES	C[C@@H]([C@H](CC(=O)C(=O)O)O)O
InChI	1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/fC6H9O5/q-1
InChI_3D	1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,10,11,8,7,9/E:(10,11)/F:m/E:m/rA:20cCCCCCCO-OOOOHHHHHHHHH/rB:s1;;s1;s3;s4s5;s2;d1;d2;s5;s6;s3;s3;s3;s4;s4;s5;s6;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-2.366,2.0981,0;-.134,2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.433,1.4821,0;-2.799,2.3481,0;.299,1.9821,0;
Duplicates	ChEBI37448;ChEBI58371;ChEBI58378
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37448.sdf