CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1243_s0 (305)

Formula C₇H₈O₅

MW 172.14

InChIKey OQBDUIUEEGGDSS-FLKJISBTNA-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 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -0.083

PSA 91.67

MR 39.0326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.02933

PM7_Total_Energy_ev -2444.16893

PM7_Electronic_Energy_ev -11438.30062

PM7_Dipole_Debye 2.37492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.589

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 195.61

PM7_COSMO_Volue_cubic_ang 196.79

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 10.589

PM7_Energy_Gap_ev 9.33

PM7_Global_Hardness_ev 4.665

PM7_Global_Softness_ev 0.21436227224008575

PM7_Chemical_Potential_ev -5.924

PM7_Electronigativity_ev 5.924

PM7_Back_Donation_Energy_ev -1.16625

PM7_Electrophilicity_ev 3.7613907824222936

OPENEYE_Name (~{Z},2~{R})-2-methyl-5-oxo-hex-3-enedioic acid

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

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

InChI 1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2-/t4-/m1/s1

AuxInfo 1/1/N:6,2,1,7,3,5,4,8,10,12,9,11/E:(9,10)(11,12)/F:6,2,1,7,3,5,4,8,12,10,11,9/rA:20cCCCCCCCOOOOOHHHHHHHH/rB:w1;s1;s3;;;s2s5s6;d3;d4;d5;s4;s5;s1;s2;s6;s6;s6;s7;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,-2.5981,0;-.866,-2.2321,0;0,-1.7321,0;-1.5,.866,0;1,1.7321,0;1.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-1.116,-1.799,0;-1.299,-2.4821,0;-.616,-2.6651,0;.433,-1.4821,0;-.25,3.0311,0;.25,-3.8971,0;

Duplicates ChEBI1243_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1243_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1243_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1243_s0.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	OQBDUIUEEGGDSS-FLKJISBTNA-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	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-0.083
PSA	91.67
MR	39.0326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.02933
PM7_Total_Energy_ev	-2444.16893
PM7_Electronic_Energy_ev	-11438.30062
PM7_Dipole_Debye	2.37492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.589
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	195.61
PM7_COSMO_Volue_cubic_ang	196.79
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	10.589
PM7_Energy_Gap_ev	9.33
PM7_Global_Hardness_ev	4.665
PM7_Global_Softness_ev	0.21436227224008575
PM7_Chemical_Potential_ev	-5.924
PM7_Electronigativity_ev	5.924
PM7_Back_Donation_Energy_ev	-1.16625
PM7_Electrophilicity_ev	3.7613907824222936
OPENEYE_Name	(~{Z},2~{R})-2-methyl-5-oxo-hex-3-enedioic acid
SMILES	C(=CC(C(=O)O)C)C(=O)C(=O)O
Canonical_SMILES	C[C@@H](C(=O)O)/C=CC(=O)C(=O)O
InChI	1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2-/t4-/m1/s1
AuxInfo	1/1/N:6,2,1,7,3,5,4,8,10,12,9,11/E:(9,10)(11,12)/F:6,2,1,7,3,5,4,8,12,10,11,9/rA:20cCCCCCCCOOOOOHHHHHHHH/rB:w1;s1;s3;;;s2s5s6;d3;d4;d5;s4;s5;s1;s2;s6;s6;s6;s7;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,-2.5981,0;-.866,-2.2321,0;0,-1.7321,0;-1.5,.866,0;1,1.7321,0;1.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-1.116,-1.799,0;-1.299,-2.4821,0;-.616,-2.6651,0;.433,-1.4821,0;-.25,3.0311,0;.25,-3.8971,0;
Duplicates	ChEBI1243_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1243_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1243_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1243_s0.sdf