CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36554_t0 (11884)

Formula C₇H₈O₅

MW 172.14

InChIKey VAKFRAZWNDUNDE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP -0.4216

PSA 88.51

MR 38.1348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.74806

PM7_Total_Energy_ev -2444.37903

PM7_Electronic_Energy_ev -11527.15225

PM7_Dipole_Debye 3.30672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 194.6

PM7_COSMO_Volue_cubic_ang 198.2

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 9.534

PM7_Global_Hardness_ev 4.767

PM7_Global_Softness_ev 0.20977554017201594

PM7_Chemical_Potential_ev -5.802

PM7_Electronigativity_ev 5.802

PM7_Back_Donation_Energy_ev -1.19175

PM7_Electrophilicity_ev 3.530858401510384

OPENEYE_Name 2,4,6-trioxoheptanoic acid

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

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

InChI 1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)

AuxInfo 1/1/N:5,7,6,3,4,1,2,10,11,8,9,12/E:(11,12)/F:5,7,6,3,4,1,2,10,11,8,12,9/rA:20nCCCCCCCOOOOOHHHHHHHH/rB:s1;;;s3;s1s4;s3s4;d1;d2;d3;d4;s2;s5;s5;s5;s6;s6;s7;s7;s12;/rC:;-.5,-.866,0;-3,1.7321,0;-1,1.7321,0;-3.5,2.5981,0;-.5,.866,0;-2,1.7321,0;1,0,0;-1.5,-.866,0;-3.5,.866,0;-.5,2.5981,0;0,-1.7321,0;-3.933,2.3481,0;-3.067,2.8481,0;-3.75,3.0311,0;-.933,.616,0;-.067,1.116,0;-2,2.2321,0;-2,1.2321,0;-.25,-2.1651,0;

Duplicates ChEBI36554_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36554_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36554_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36554_t0.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	VAKFRAZWNDUNDE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	-0.4216
PSA	88.51
MR	38.1348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.74806
PM7_Total_Energy_ev	-2444.37903
PM7_Electronic_Energy_ev	-11527.15225
PM7_Dipole_Debye	3.30672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	194.6
PM7_COSMO_Volue_cubic_ang	198.2
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	9.534
PM7_Global_Hardness_ev	4.767
PM7_Global_Softness_ev	0.20977554017201594
PM7_Chemical_Potential_ev	-5.802
PM7_Electronigativity_ev	5.802
PM7_Back_Donation_Energy_ev	-1.19175
PM7_Electrophilicity_ev	3.530858401510384
OPENEYE_Name	2,4,6-trioxoheptanoic acid
SMILES	C(=O)(C(=O)O)CC(=O)CC(=O)C
Canonical_SMILES	CC(=O)CC(=O)CC(=O)C(=O)O
InChI	1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)
AuxInfo	1/1/N:5,7,6,3,4,1,2,10,11,8,9,12/E:(11,12)/F:5,7,6,3,4,1,2,10,11,8,12,9/rA:20nCCCCCCCOOOOOHHHHHHHH/rB:s1;;;s3;s1s4;s3s4;d1;d2;d3;d4;s2;s5;s5;s5;s6;s6;s7;s7;s12;/rC:;-.5,-.866,0;-3,1.7321,0;-1,1.7321,0;-3.5,2.5981,0;-.5,.866,0;-2,1.7321,0;1,0,0;-1.5,-.866,0;-3.5,.866,0;-.5,2.5981,0;0,-1.7321,0;-3.933,2.3481,0;-3.067,2.8481,0;-3.75,3.0311,0;-.933,.616,0;-.067,1.116,0;-2,2.2321,0;-2,1.2321,0;-.25,-2.1651,0;
Duplicates	ChEBI36554_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36554_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36554_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36554_t0.sdf