CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17415 (6360)

Formula C₅H₆O₄

MW 130.1

InChIKey VHKNBDIQDAXGBL-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -0.3808

PSA 71.44

MR 28.3208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.04845

PM7_Total_Energy_ev -1876.03406

PM7_Electronic_Energy_ev -7427.42655

PM7_Dipole_Debye 1.80954

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.514

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 157.1

PM7_COSMO_Volue_cubic_ang 148.21

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 10.514

PM7_Energy_Gap_ev 9.569

PM7_Global_Hardness_ev 4.7845

PM7_Global_Softness_ev 0.20900825582610513

PM7_Chemical_Potential_ev -5.7295

PM7_Electronigativity_ev 5.7295

PM7_Back_Donation_Energy_ev -1.196125

PM7_Electrophilicity_ev 3.4305747988295536

OPENEYE_Name 2,5-dioxopentanoic acid

SMILES C(=O)CCC(=O)C(=O)O

Canonical_SMILES O=CCCC(=O)C(=O)O

InChI 1/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9/E:(8,9)/F:4,5,1,2,3,6,7,9,8/rA:15nCCCCCOOOOHHHHHH/rB:;s2;s1;s2s4;d1;d2;d3;s3;s1;s4;s4;s5;s5;s9;/rC:;-1.5,-2.5981,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1,-3.4641,0;-3,-1.7321,0;-3,-3.4641,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,-3.4641,0;

Duplicates ChEBI17415

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17415.sdf

Formula	C₅H₆O₄
MW	130.1
InChIKey	VHKNBDIQDAXGBL-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-0.3808
PSA	71.44
MR	28.3208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.04845
PM7_Total_Energy_ev	-1876.03406
PM7_Electronic_Energy_ev	-7427.42655
PM7_Dipole_Debye	1.80954
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.514
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	157.1
PM7_COSMO_Volue_cubic_ang	148.21
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	10.514
PM7_Energy_Gap_ev	9.569
PM7_Global_Hardness_ev	4.7845
PM7_Global_Softness_ev	0.20900825582610513
PM7_Chemical_Potential_ev	-5.7295
PM7_Electronigativity_ev	5.7295
PM7_Back_Donation_Energy_ev	-1.196125
PM7_Electrophilicity_ev	3.4305747988295536
OPENEYE_Name	2,5-dioxopentanoic acid
SMILES	C(=O)CCC(=O)C(=O)O
Canonical_SMILES	O=CCCC(=O)C(=O)O
InChI	1/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9/E:(8,9)/F:4,5,1,2,3,6,7,9,8/rA:15nCCCCCOOOOHHHHHH/rB:;s2;s1;s2s4;d1;d2;d3;s3;s1;s4;s4;s5;s5;s9;/rC:;-1.5,-2.5981,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1,-3.4641,0;-3,-1.7321,0;-3,-3.4641,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,-3.4641,0;
Duplicates	ChEBI17415
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17415.sdf