CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33190_t0 (10536)

Formula C₃H₃O₃

MW 87.05

InChIKey OAKURXIZZOAYBC-VHYLFLNGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP -0.34

PSA 54.37

MR 18.5068

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.16168

PM7_Total_Energy_ev -1296.80666

PM7_Electronic_Energy_ev -4006.53481

PM7_Dipole_Debye 4.7527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.923

PM7_LUMO_Energy_ev 4.336

PM7_COSMO_Area_square_ang 113.2

PM7_COSMO_Volue_cubic_ang 97.79

PM7_Electron_Affinity_ev -4.336

PM7_Ionization_Energy_ev 4.923

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -0.2935

PM7_Electronigativity_ev 0.2935

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 0.00930362350145804

OPENEYE_Name 3-oxopropanoate

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

Canonical_SMILES O=CCC(=O)O

InChI 1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1/fC3H3O3/q-1

InChI_3D 1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)

AuxInfo 1/1/N:3,1,2,5,4,6/E:(5,6)/F:m/E:m/rA:9nCCCO-OOHHH/rB:;s1s2;s2;d1;d2;s1;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;

Duplicates ChEBI33190_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33190_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33190_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33190_t0.sdf

Formula	C₃H₃O₃
MW	87.05
InChIKey	OAKURXIZZOAYBC-VHYLFLNGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	-0.34
PSA	54.37
MR	18.5068
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.16168
PM7_Total_Energy_ev	-1296.80666
PM7_Electronic_Energy_ev	-4006.53481
PM7_Dipole_Debye	4.7527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.923
PM7_LUMO_Energy_ev	4.336
PM7_COSMO_Area_square_ang	113.2
PM7_COSMO_Volue_cubic_ang	97.79
PM7_Electron_Affinity_ev	-4.336
PM7_Ionization_Energy_ev	4.923
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-0.2935
PM7_Electronigativity_ev	0.2935
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	0.00930362350145804
OPENEYE_Name	3-oxopropanoate
SMILES	C(=O)CC(=O)[O-]
Canonical_SMILES	O=CCC(=O)O
InChI	1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1/fC3H3O3/q-1
InChI_3D	1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)
AuxInfo	1/1/N:3,1,2,5,4,6/E:(5,6)/F:m/E:m/rA:9nCCCO-OOHHH/rB:;s1s2;s2;d1;d2;s1;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;
Duplicates	ChEBI33190_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33190_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33190_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33190_t0.sdf