CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1060 (252)

Formula C₅H₈O₅

MW 148.12

InChIKey UQIGQRSJIKIPKZ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -1.6166

PSA 94.83

MR 30.4444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.35577

PM7_Total_Energy_ev -2198.56507

PM7_Electronic_Energy_ev -9488.17429

PM7_Dipole_Debye 2.81674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.771

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 172.01

PM7_COSMO_Volue_cubic_ang 166.21

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 10.771

PM7_Energy_Gap_ev 9.666

PM7_Global_Hardness_ev 4.833

PM7_Global_Softness_ev 0.2069108214359611

PM7_Chemical_Potential_ev -5.938

PM7_Electronigativity_ev 5.938

PM7_Back_Donation_Energy_ev -1.20825

PM7_Electrophilicity_ev 3.6478216428719223

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

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)/f/h9H

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:3,4,5,1,2,9,10,6,7,8/E:(9,10)/F:3,4,5,1,2,9,10,6,8,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:s1;s1;;s3s4;d1;d2;s2;s4;s5;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;-2.5,3.4641,0;-1.866,.7321,0;

Duplicates ChEBI1060;ChEBI17647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1060.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	UQIGQRSJIKIPKZ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-1.6166
PSA	94.83
MR	30.4444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.35577
PM7_Total_Energy_ev	-2198.56507
PM7_Electronic_Energy_ev	-9488.17429
PM7_Dipole_Debye	2.81674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.771
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	172.01
PM7_COSMO_Volue_cubic_ang	166.21
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	10.771
PM7_Energy_Gap_ev	9.666
PM7_Global_Hardness_ev	4.833
PM7_Global_Softness_ev	0.2069108214359611
PM7_Chemical_Potential_ev	-5.938
PM7_Electronigativity_ev	5.938
PM7_Back_Donation_Energy_ev	-1.20825
PM7_Electrophilicity_ev	3.6478216428719223
OPENEYE_Name	(4~{S})-4,5-dihydroxy-2-oxo-pentanoic acid
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)/f/h9H
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:3,4,5,1,2,9,10,6,7,8/E:(9,10)/F:3,4,5,1,2,9,10,6,8,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:s1;s1;;s3s4;d1;d2;s2;s4;s5;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;-2.5,3.4641,0;-1.866,.7321,0;
Duplicates	ChEBI1060;ChEBI17647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1060.sdf