CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16699 (5826)

Formula C₅H₇O₅

MW 147.11

InChIKey UQIGQRSJIKIPKZ-RSRYHPPENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 -1.66

logP -1.6166

PSA 94.83

MR 30.4444

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.49483

PM7_Total_Energy_ev -2187.3049

PM7_Electronic_Energy_ev -9297.39016

PM7_Dipole_Debye 9.76426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.033

PM7_LUMO_Energy_ev 3.973

PM7_COSMO_Area_square_ang 166.97

PM7_COSMO_Volue_cubic_ang 161.24

PM7_Electron_Affinity_ev -3.973

PM7_Ionization_Energy_ev 5.033

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -0.53

PM7_Electronigativity_ev 0.53

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 0.031190317566067067

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

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

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

InChI 1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/fC5H7O5/q-1

InChI_3D 1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,9,10,7,6,8/E:(9,10)/F:m/E:m/rA:17cCCCCCO-OOOOHHHHHHH/rB:s1;s1;;s3s4;s2;d1;d2;s4;s5;s3;s3;s4;s4;s5;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-2,3.4641,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-2.5,3.4641,0;-1.866,.7321,0;

Duplicates ChEBI16699;ChEBI35173

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16699.sdf

Formula	C₅H₇O₅
MW	147.11
InChIKey	UQIGQRSJIKIPKZ-RSRYHPPENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	-1.66
logP	-1.6166
PSA	94.83
MR	30.4444
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.49483
PM7_Total_Energy_ev	-2187.3049
PM7_Electronic_Energy_ev	-9297.39016
PM7_Dipole_Debye	9.76426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.033
PM7_LUMO_Energy_ev	3.973
PM7_COSMO_Area_square_ang	166.97
PM7_COSMO_Volue_cubic_ang	161.24
PM7_Electron_Affinity_ev	-3.973
PM7_Ionization_Energy_ev	5.033
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-0.53
PM7_Electronigativity_ev	0.53
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	0.031190317566067067
OPENEYE_Name	(4~{S})-4,5-dihydroxy-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CC(CO)O
Canonical_SMILES	OC[C@H](CC(=O)C(=O)O)O
InChI	1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/fC5H7O5/q-1
InChI_3D	1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,9,10,7,6,8/E:(9,10)/F:m/E:m/rA:17cCCCCCO-OOOOHHHHHHH/rB:s1;s1;;s3s4;s2;d1;d2;s4;s5;s3;s3;s4;s4;s5;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-2,3.4641,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-2.5,3.4641,0;-1.866,.7321,0;
Duplicates	ChEBI16699;ChEBI35173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16699.sdf