CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16558_t0 (5724)

Formula C₆H₈O₄

MW 144.13

InChIKey ILJSQTXMGCGYMG-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 5

Unbranched_Chain 1

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 -0.96

logP 0.0093

PSA 71.44

MR 33.1278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.53859

PM7_Total_Energy_ev -2026.90665

PM7_Electronic_Energy_ev -9104.49163

PM7_Dipole_Debye 2.32391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.596

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 168.77

PM7_COSMO_Volue_cubic_ang 168.92

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 10.596

PM7_Energy_Gap_ev 10.688

PM7_Global_Hardness_ev 5.344

PM7_Global_Softness_ev 0.18712574850299402

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -1.336

PM7_Electrophilicity_ev 2.5807919161676645

OPENEYE_Name 3,5-dioxohexanoic acid

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

Canonical_SMILES CC(=O)CC(=O)CC(=O)O

InChI 1/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9,10/E:(9,10)/F:4,5,6,1,2,3,7,8,10,9/rA:18nCCCCCCOOOOHHHHHHHH/rB:;;s1;s1s2;s2s3;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s10;/rC:;-1,1.7321,0;-3,1.7321,0;-.5,-.866,0;-.5,.866,0;-2,1.7321,0;1,0,0;-.5,2.5981,0;-3.5,2.5981,0;-3.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-2,1.2321,0;-2,2.2321,0;-4,.866,0;

Duplicates ChEBI16558_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t0.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	ILJSQTXMGCGYMG-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	5
Unbranched_Chain	1
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	-0.96
logP	0.0093
PSA	71.44
MR	33.1278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.53859
PM7_Total_Energy_ev	-2026.90665
PM7_Electronic_Energy_ev	-9104.49163
PM7_Dipole_Debye	2.32391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.596
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	168.77
PM7_COSMO_Volue_cubic_ang	168.92
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	10.596
PM7_Energy_Gap_ev	10.688
PM7_Global_Hardness_ev	5.344
PM7_Global_Softness_ev	0.18712574850299402
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-1.336
PM7_Electrophilicity_ev	2.5807919161676645
OPENEYE_Name	3,5-dioxohexanoic acid
SMILES	C(=O)(C)CC(=O)CC(=O)O
Canonical_SMILES	CC(=O)CC(=O)CC(=O)O
InChI	1/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9,10/E:(9,10)/F:4,5,6,1,2,3,7,8,10,9/rA:18nCCCCCCOOOOHHHHHHHH/rB:;;s1;s1s2;s2s3;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s10;/rC:;-1,1.7321,0;-3,1.7321,0;-.5,-.866,0;-.5,.866,0;-2,1.7321,0;1,0,0;-.5,2.5981,0;-3.5,2.5981,0;-3.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-2,1.2321,0;-2,2.2321,0;-4,.866,0;
Duplicates	ChEBI16558_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t0.sdf