CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI741548 (108807)

Formula C₅H₈O₄

MW 132.12

InChIKey UKFXDFUAPNAMPJ-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 0.1818

PSA 74.6

MR 29.6926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.12083

PM7_Total_Energy_ev -1904.23508

PM7_Electronic_Energy_ev -8264.65878

PM7_Dipole_Debye 3.07656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.281

PM7_LUMO_Energy_ev 0.41

PM7_COSMO_Area_square_ang 155.18

PM7_COSMO_Volue_cubic_ang 153.16

PM7_Electron_Affinity_ev -0.41

PM7_Ionization_Energy_ev 11.281

PM7_Energy_Gap_ev 11.691

PM7_Global_Hardness_ev 5.8455

PM7_Global_Softness_ev 0.1710717646052519

PM7_Chemical_Potential_ev -5.4355

PM7_Electronigativity_ev 5.4355

PM7_Back_Donation_Energy_ev -1.461375

PM7_Electrophilicity_ev 2.5271285818150715

OPENEYE_Name 2-ethylpropanedioic acid

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

Canonical_SMILES CCC(C(=O)O)C(=O)O

InChI 1/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)

AuxInfo 1/1/N:3,4,5,1,2,6,8,7,9/E:(4,5)(6,7,8,9)/gE:(1,2)/F:3,4,5,1,2,8,6,9,7/E:(4,5)(6,8)(7,9)/rA:17nCCCCCOOOOHHHHHHHH/rB:;;s3;s1s2s4;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s8;s9;/rC:;-1,-1.7321,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-1.116,.067,0;-1.616,-.799,0;-.067,-1.116,0;-.25,1.299,0;-.75,-3.0311,0;

Duplicates ChEBI741548

mol2_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000741500-0000741749/ChEBI741548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000741500-0000741749/ChEBI741548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000741500-0000741749/ChEBI741548.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	UKFXDFUAPNAMPJ-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	0.1818
PSA	74.6
MR	29.6926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.12083
PM7_Total_Energy_ev	-1904.23508
PM7_Electronic_Energy_ev	-8264.65878
PM7_Dipole_Debye	3.07656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.281
PM7_LUMO_Energy_ev	0.41
PM7_COSMO_Area_square_ang	155.18
PM7_COSMO_Volue_cubic_ang	153.16
PM7_Electron_Affinity_ev	-0.41
PM7_Ionization_Energy_ev	11.281
PM7_Energy_Gap_ev	11.691
PM7_Global_Hardness_ev	5.8455
PM7_Global_Softness_ev	0.1710717646052519
PM7_Chemical_Potential_ev	-5.4355
PM7_Electronigativity_ev	5.4355
PM7_Back_Donation_Energy_ev	-1.461375
PM7_Electrophilicity_ev	2.5271285818150715
OPENEYE_Name	2-ethylpropanedioic acid
SMILES	C(=O)(C(C(=O)O)CC)O
Canonical_SMILES	CCC(C(=O)O)C(=O)O
InChI	1/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
AuxInfo	1/1/N:3,4,5,1,2,6,8,7,9/E:(4,5)(6,7,8,9)/gE:(1,2)/F:3,4,5,1,2,8,6,9,7/E:(4,5)(6,8)(7,9)/rA:17nCCCCCOOOOHHHHHHHH/rB:;;s3;s1s2s4;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s8;s9;/rC:;-1,-1.7321,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-1.116,.067,0;-1.616,-.799,0;-.067,-1.116,0;-.25,1.299,0;-.75,-3.0311,0;
Duplicates	ChEBI741548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000741500-0000741749/ChEBI741548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000741500-0000741749/ChEBI741548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000741500-0000741749/ChEBI741548.sdf