CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17413_s0 (6359)

Formula C₅H₈O₄

MW 132.12

InChIKey QZXWGGGNYORFOK-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 6

Unbranched_Chain 3

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 -1.35

logP -0.7315

PSA 74.6

MR 29.2826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.91996

PM7_Total_Energy_ev -1903.49013

PM7_Electronic_Energy_ev -8049.8891

PM7_Dipole_Debye 1.04427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.617

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 160.69

PM7_COSMO_Volue_cubic_ang 156.38

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 10.617

PM7_Energy_Gap_ev 10.651

PM7_Global_Hardness_ev 5.3255

PM7_Global_Softness_ev 0.18777579569993427

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -1.331375

PM7_Electrophilicity_ev 2.6288585344099147

OPENEYE_Name (2~{S})-2-(hydroxymethyl)-4-oxo-butanoic acid

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

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

InChI 1/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:3,1,4,5,2,6,9,7,8/E:(8,9)/F:3,1,4,5,2,6,9,8,7/rA:17cCCCCCOOOOHHHHHHHH/rB:;s1;;s2s3s4;d1;d2;s2;s4;s1;s3;s3;s4;s4;s5;s8;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-2,-3.4641,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3.1651,-1.4821,0;-1.75,-3.8971,0;

Duplicates ChEBI17413_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17413_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17413_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17413_s0.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	QZXWGGGNYORFOK-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	6
Unbranched_Chain	3
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	-1.35
logP	-0.7315
PSA	74.6
MR	29.2826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.91996
PM7_Total_Energy_ev	-1903.49013
PM7_Electronic_Energy_ev	-8049.8891
PM7_Dipole_Debye	1.04427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.617
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	160.69
PM7_COSMO_Volue_cubic_ang	156.38
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	10.617
PM7_Energy_Gap_ev	10.651
PM7_Global_Hardness_ev	5.3255
PM7_Global_Softness_ev	0.18777579569993427
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-1.331375
PM7_Electrophilicity_ev	2.6288585344099147
OPENEYE_Name	(2~{S})-2-(hydroxymethyl)-4-oxo-butanoic acid
SMILES	C(=O)CC(C(=O)O)CO
Canonical_SMILES	O=CC[C@H](C(=O)O)CO
InChI	1/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:3,1,4,5,2,6,9,7,8/E:(8,9)/F:3,1,4,5,2,6,9,8,7/rA:17cCCCCCOOOOHHHHHHHH/rB:;s1;;s2s3s4;d1;d2;s2;s4;s1;s3;s3;s4;s4;s5;s8;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-2,-3.4641,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3.1651,-1.4821,0;-1.75,-3.8971,0;
Duplicates	ChEBI17413_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17413_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17413_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17413_s0.sdf