CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29805 (8808)

Formula C₂H₃O₃

MW 75.04

InChIKey AEMRFAOFKBGASW-SEOFECISNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP -0.9367

PSA 57.53

MR 14.6616

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.02765

PM7_Total_Energy_ev -1174.08888

PM7_Electronic_Energy_ev -3387.64215

PM7_Dipole_Debye 3.52077

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.783

PM7_LUMO_Energy_ev 7.058

PM7_COSMO_Area_square_ang 98.41

PM7_COSMO_Volue_cubic_ang 81.3

PM7_Electron_Affinity_ev -7.058

PM7_Ionization_Energy_ev 4.783

PM7_Energy_Gap_ev 11.841

PM7_Global_Hardness_ev 5.9205

PM7_Global_Softness_ev 0.16890465332319907

PM7_Chemical_Potential_ev 1.1375

PM7_Electronigativity_ev -1.1375

PM7_Back_Donation_Energy_ev -1.480125

PM7_Electrophilicity_ev 0.10927339329448527

OPENEYE_Name 2-hydroxyacetate

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

Canonical_SMILES OCC(=O)O

InChI 1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1/fC2H3O3/q-1

InChI_3D 1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

AuxInfo 1/1/N:2,1,5,3,4/E:(4,5)/F:m/E:m/rA:8nCCO-OOHHH/rB:s1;s1;d1;s2;s2;s2;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-2.1651,0;

Duplicates ChEBI29805;ChEBI132094_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29805.sdf

Formula	C₂H₃O₃
MW	75.04
InChIKey	AEMRFAOFKBGASW-SEOFECISNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	-0.9367
PSA	57.53
MR	14.6616
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.02765
PM7_Total_Energy_ev	-1174.08888
PM7_Electronic_Energy_ev	-3387.64215
PM7_Dipole_Debye	3.52077
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.783
PM7_LUMO_Energy_ev	7.058
PM7_COSMO_Area_square_ang	98.41
PM7_COSMO_Volue_cubic_ang	81.3
PM7_Electron_Affinity_ev	-7.058
PM7_Ionization_Energy_ev	4.783
PM7_Energy_Gap_ev	11.841
PM7_Global_Hardness_ev	5.9205
PM7_Global_Softness_ev	0.16890465332319907
PM7_Chemical_Potential_ev	1.1375
PM7_Electronigativity_ev	-1.1375
PM7_Back_Donation_Energy_ev	-1.480125
PM7_Electrophilicity_ev	0.10927339329448527
OPENEYE_Name	2-hydroxyacetate
SMILES	C(=O)(CO)[O-]
Canonical_SMILES	OCC(=O)O
InChI	1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1/fC2H3O3/q-1
InChI_3D	1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
AuxInfo	1/1/N:2,1,5,3,4/E:(4,5)/F:m/E:m/rA:8nCCO-OOHHH/rB:s1;s1;d1;s2;s2;s2;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-2.1651,0;
Duplicates	ChEBI29805;ChEBI132094_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29805.sdf