CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17180_t0 (6204)

Formula C₃H₃O₄

MW 103.05

InChIKey HHDDCCUIIUWNGJ-PDDLOIBVNA-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP -1.3676

PSA 74.6

MR 19.6686

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.29207

PM7_Total_Energy_ev -1591.9338

PM7_Electronic_Energy_ev -5304.30727

PM7_Dipole_Debye 5.78658

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.929

PM7_LUMO_Energy_ev 4.058

PM7_COSMO_Area_square_ang 121.9

PM7_COSMO_Volue_cubic_ang 108.15

PM7_Electron_Affinity_ev -4.058

PM7_Ionization_Energy_ev 4.929

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -0.4355

PM7_Electronigativity_ev 0.4355

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 0.021103844441971737

OPENEYE_Name 3-hydroxy-2-oxo-propanoate

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

Canonical_SMILES OCC(=O)C(=O)O

InChI 1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1/fC3H3O4/q-1

InChI_3D 1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

AuxInfo 1/1/N:3,1,2,7,5,4,6/E:(6,7)/F:m/E:m/rA:10nCCCO-OOOHHH/rB:s1;s1;s2;d1;d2;s3;s3;s3;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;

Duplicates ChEBI17180_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17180_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17180_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17180_t0.sdf

Formula	C₃H₃O₄
MW	103.05
InChIKey	HHDDCCUIIUWNGJ-PDDLOIBVNA-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	-1.3676
PSA	74.6
MR	19.6686
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.29207
PM7_Total_Energy_ev	-1591.9338
PM7_Electronic_Energy_ev	-5304.30727
PM7_Dipole_Debye	5.78658
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.929
PM7_LUMO_Energy_ev	4.058
PM7_COSMO_Area_square_ang	121.9
PM7_COSMO_Volue_cubic_ang	108.15
PM7_Electron_Affinity_ev	-4.058
PM7_Ionization_Energy_ev	4.929
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-0.4355
PM7_Electronigativity_ev	0.4355
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	0.021103844441971737
OPENEYE_Name	3-hydroxy-2-oxo-propanoate
SMILES	C(=O)(C(=O)[O-])CO
Canonical_SMILES	OCC(=O)C(=O)O
InChI	1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1/fC3H3O4/q-1
InChI_3D	1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
AuxInfo	1/1/N:3,1,2,7,5,4,6/E:(6,7)/F:m/E:m/rA:10nCCCO-OOOHHH/rB:s1;s1;s2;d1;d2;s3;s3;s3;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;
Duplicates	ChEBI17180_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17180_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17180_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17180_t0.sdf