CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17453 (6392)

Formula C₄H₄O₄

MW 116.07

InChIKey ZIYVHBGGAOATLY-ABPOOARVNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP -0.2083

PSA 74.6

MR 24.8856

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.01784

PM7_Total_Energy_ev -1726.89672

PM7_Electronic_Energy_ev -6405.08419

PM7_Dipole_Debye 5.75093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.449

PM7_LUMO_Energy_ev 11.088

PM7_COSMO_Area_square_ang 136.1

PM7_COSMO_Volue_cubic_ang 128.68

PM7_Electron_Affinity_ev -11.088

PM7_Ionization_Energy_ev 0.449

PM7_Energy_Gap_ev 11.537

PM7_Global_Hardness_ev 5.7685

PM7_Global_Softness_ev 0.17335529167027824

PM7_Chemical_Potential_ev 5.3195

PM7_Electronigativity_ev -5.3195

PM7_Back_Donation_Energy_ev -1.442125

PM7_Electrophilicity_ev 2.45272430007801

OPENEYE_Name 2-methylpropanedioate

SMILES C(=O)(C(C(=O)[O-])C)[O-]

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

InChI 1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2

InChI_3D 1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8/E:(3,4)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:12nCCCCO-O-OOHHHH/rB:;;s1s2s3;s1;s2;d1;d2;s3;s3;s3;s4;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1.2321,-.866,0;1,0,0;.366,-2.366,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;

Duplicates ChEBI17453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17453.sdf

Formula	C₄H₄O₄
MW	116.07
InChIKey	ZIYVHBGGAOATLY-ABPOOARVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	-0.2083
PSA	74.6
MR	24.8856
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.01784
PM7_Total_Energy_ev	-1726.89672
PM7_Electronic_Energy_ev	-6405.08419
PM7_Dipole_Debye	5.75093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.449
PM7_LUMO_Energy_ev	11.088
PM7_COSMO_Area_square_ang	136.1
PM7_COSMO_Volue_cubic_ang	128.68
PM7_Electron_Affinity_ev	-11.088
PM7_Ionization_Energy_ev	0.449
PM7_Energy_Gap_ev	11.537
PM7_Global_Hardness_ev	5.7685
PM7_Global_Softness_ev	0.17335529167027824
PM7_Chemical_Potential_ev	5.3195
PM7_Electronigativity_ev	-5.3195
PM7_Back_Donation_Energy_ev	-1.442125
PM7_Electrophilicity_ev	2.45272430007801
OPENEYE_Name	2-methylpropanedioate
SMILES	C(=O)(C(C(=O)[O-])C)[O-]
Canonical_SMILES	CC(C(=O)O)C(=O)O
InChI	1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2
InChI_3D	1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8/E:(3,4)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:12nCCCCO-O-OOHHHH/rB:;;s1s2s3;s1;s2;d1;d2;s3;s3;s3;s4;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1.2321,-.866,0;1,0,0;.366,-2.366,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;
Duplicates	ChEBI17453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17453.sdf