CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30795 (8942)

Formula C₃H₃O₄

MW 103.05

InChIKey OFOBLEOULBTSOW-NSYNCDIMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP -0.4543

PSA 74.6

MR 20.0786

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.18977

PM7_Total_Energy_ev -1592.6114

PM7_Electronic_Energy_ev -5328.66201

PM7_Dipole_Debye 8.36838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.867

PM7_LUMO_Energy_ev 4.547

PM7_COSMO_Area_square_ang 122.17

PM7_COSMO_Volue_cubic_ang 108.41

PM7_Electron_Affinity_ev -4.547

PM7_Ionization_Energy_ev 4.867

PM7_Energy_Gap_ev 9.414

PM7_Global_Hardness_ev 4.707

PM7_Global_Softness_ev 0.21244954323348206

PM7_Chemical_Potential_ev -0.16

PM7_Electronigativity_ev 0.16

PM7_Back_Donation_Energy_ev -1.17675

PM7_Electrophilicity_ev 0.0027193541533885703

OPENEYE_Name 3-hydroxy-3-oxo-propanoate

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

Canonical_SMILES OC(=O)CC(=O)O

InChI 1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1/fC3H3O4/h4H/q-1

InChI_3D 1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(2,3)(4,5,6,7)/gE:(1,2)/F:3,2,1,7,6,4,5/E:(6,7)/rA:10nCCCO-OOOHHH/rB:;s1s2;s1;d1;d2;s2;s3;s3;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-3.0311,0;

Duplicates ChEBI30795

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30795.sdf

Formula	C₃H₃O₄
MW	103.05
InChIKey	OFOBLEOULBTSOW-NSYNCDIMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	-0.4543
PSA	74.6
MR	20.0786
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.18977
PM7_Total_Energy_ev	-1592.6114
PM7_Electronic_Energy_ev	-5328.66201
PM7_Dipole_Debye	8.36838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.867
PM7_LUMO_Energy_ev	4.547
PM7_COSMO_Area_square_ang	122.17
PM7_COSMO_Volue_cubic_ang	108.41
PM7_Electron_Affinity_ev	-4.547
PM7_Ionization_Energy_ev	4.867
PM7_Energy_Gap_ev	9.414
PM7_Global_Hardness_ev	4.707
PM7_Global_Softness_ev	0.21244954323348206
PM7_Chemical_Potential_ev	-0.16
PM7_Electronigativity_ev	0.16
PM7_Back_Donation_Energy_ev	-1.17675
PM7_Electrophilicity_ev	0.0027193541533885703
OPENEYE_Name	3-hydroxy-3-oxo-propanoate
SMILES	C(=O)(CC(=O)O)[O-]
Canonical_SMILES	OC(=O)CC(=O)O
InChI	1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1/fC3H3O4/h4H/q-1
InChI_3D	1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(2,3)(4,5,6,7)/gE:(1,2)/F:3,2,1,7,6,4,5/E:(6,7)/rA:10nCCCO-OOOHHH/rB:;s1s2;s1;d1;d2;s2;s3;s3;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-3.0311,0;
Duplicates	ChEBI30795
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30795.sdf