CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17655_s0 (6529)

Formula C₅H₈O₄

MW 132.12

InChIKey HFKQINMYQUXOCH-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP -0.589

PSA 74.6

MR 29.2826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.82866

PM7_Total_Energy_ev -1903.60065

PM7_Electronic_Energy_ev -8033.90907

PM7_Dipole_Debye 1.98131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.755

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 160.55

PM7_COSMO_Volue_cubic_ang 153.89

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 10.755

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev -5.9005

PM7_Electronigativity_ev 5.9005

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 3.5859409053455558

OPENEYE_Name (4~{S})-4-hydroxy-2-oxo-pentanoic acid

SMILES C(=O)(C(=O)O)CC(C)O

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

InChI 1/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,9,6,7,8/E:(8,9)/F:3,4,5,1,2,9,6,8,7/rA:17cCCCCCOOOOHHHHHHHH/rB:s1;;s1;s3s4;d1;d2;s2;s5;s3;s3;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.866,1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-.25,-2.1651,0;-2.299,1.4821,0;

Duplicates ChEBI17655_s0;ChEBI73148

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17655_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17655_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17655_s0.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	HFKQINMYQUXOCH-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	-0.589
PSA	74.6
MR	29.2826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.82866
PM7_Total_Energy_ev	-1903.60065
PM7_Electronic_Energy_ev	-8033.90907
PM7_Dipole_Debye	1.98131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.755
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	160.55
PM7_COSMO_Volue_cubic_ang	153.89
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	10.755
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	-5.9005
PM7_Electronigativity_ev	5.9005
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	3.5859409053455558
OPENEYE_Name	(4~{S})-4-hydroxy-2-oxo-pentanoic acid
SMILES	C(=O)(C(=O)O)CC(C)O
Canonical_SMILES	C[C@@H](CC(=O)C(=O)O)O
InChI	1/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,9,6,7,8/E:(8,9)/F:3,4,5,1,2,9,6,8,7/rA:17cCCCCCOOOOHHHHHHHH/rB:s1;;s1;s3s4;d1;d2;s2;s5;s3;s3;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.866,1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-.25,-2.1651,0;-2.299,1.4821,0;
Duplicates	ChEBI17655_s0;ChEBI73148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17655_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17655_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17655_s0.sdf