CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50144_m1 (14332)

Formula C₃H₃O₃

MW 87.05

InChIKey LCTONWCANYUPML-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 2

Unbranched_Chain 1

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 -0.32

logP -0.34

PSA 54.37

MR 18.5068

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.38438

PM7_Total_Energy_ev -1296.64252

PM7_Electronic_Energy_ev -4055.12112

PM7_Dipole_Debye 6.09702

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.464

PM7_LUMO_Energy_ev 4.671

PM7_COSMO_Area_square_ang 113.33

PM7_COSMO_Volue_cubic_ang 98.84

PM7_Electron_Affinity_ev -4.671

PM7_Ionization_Energy_ev 4.464

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev 0.1035

PM7_Electronigativity_ev -0.1035

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 0.0011726600985221675

OPENEYE_Name 2-oxopropanoate

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

Canonical_SMILES OC(=O)C(=O)C

InChI 1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1/fC3H3O3/q-1

InChI_3D 1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)

AuxInfo 1/1/N:3,1,2,5,4,6/E:(5,6)/F:m/E:m/rA:9nCCCO-OOHHH/rB:s1;s1;s2;d1;d2;s3;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;

Duplicates ChEBI50144_m1;ChEBI86354_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50144_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50144_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50144_m1.sdf

Formula	C₃H₃O₃
MW	87.05
InChIKey	LCTONWCANYUPML-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	2
Unbranched_Chain	1
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	-0.32
logP	-0.34
PSA	54.37
MR	18.5068
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.38438
PM7_Total_Energy_ev	-1296.64252
PM7_Electronic_Energy_ev	-4055.12112
PM7_Dipole_Debye	6.09702
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.464
PM7_LUMO_Energy_ev	4.671
PM7_COSMO_Area_square_ang	113.33
PM7_COSMO_Volue_cubic_ang	98.84
PM7_Electron_Affinity_ev	-4.671
PM7_Ionization_Energy_ev	4.464
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	0.1035
PM7_Electronigativity_ev	-0.1035
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	0.0011726600985221675
OPENEYE_Name	2-oxopropanoate
SMILES	C(=O)(C(=O)[O-])C
Canonical_SMILES	OC(=O)C(=O)C
InChI	1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1/fC3H3O3/q-1
InChI_3D	1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
AuxInfo	1/1/N:3,1,2,5,4,6/E:(5,6)/F:m/E:m/rA:9nCCCO-OOHHH/rB:s1;s1;s2;d1;d2;s3;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;
Duplicates	ChEBI50144_m1;ChEBI86354_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50144_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50144_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50144_m1.sdf