CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17960_t0 (6736)

Formula C₃H₄O₃

MW 88.06

InChIKey OAKURXIZZOAYBC-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.34

PSA 54.37

MR 18.5068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.83296

PM7_Total_Energy_ev -1308.38267

PM7_Electronic_Energy_ev -4234.70228

PM7_Dipole_Debye 3.82331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 114.66

PM7_COSMO_Volue_cubic_ang 99.89

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 10.802

PM7_Global_Hardness_ev 5.401

PM7_Global_Softness_ev 0.18515089798185522

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.35025

PM7_Electrophilicity_ev 2.6132169042769857

OPENEYE_Name 3-oxopropanoic acid

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)/f/h5H

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

AuxInfo 1/1/N:3,1,2,4,5,6/E:(5,6)/F:3,1,2,4,6,5/rA:10nCCCOOOHHHH/rB:;s1s2;d1;d2;s2;s1;s3;s3;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.75,-3.0311,0;

Duplicates ChEBI17960_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t0.sdf

Formula	C₃H₄O₃
MW	88.06
InChIKey	OAKURXIZZOAYBC-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.34
PSA	54.37
MR	18.5068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.83296
PM7_Total_Energy_ev	-1308.38267
PM7_Electronic_Energy_ev	-4234.70228
PM7_Dipole_Debye	3.82331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	114.66
PM7_COSMO_Volue_cubic_ang	99.89
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	10.802
PM7_Global_Hardness_ev	5.401
PM7_Global_Softness_ev	0.18515089798185522
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.35025
PM7_Electrophilicity_ev	2.6132169042769857
OPENEYE_Name	3-oxopropanoic acid
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)/f/h5H
InChI_3D	1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)
AuxInfo	1/1/N:3,1,2,4,5,6/E:(5,6)/F:3,1,2,4,6,5/rA:10nCCCOOOHHHH/rB:;s1s2;d1;d2;s2;s1;s3;s3;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.75,-3.0311,0;
Duplicates	ChEBI17960_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17960_t0.sdf