CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30843 (8970)

Formula C₃HO₅

MW 117.04

InChIKey XEEVLJKYYUVTRC-KJIJZERHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP -1.2753

PSA 91.67

MR 20.2786

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.28357

PM7_Total_Energy_ev -1860.03564

PM7_Electronic_Energy_ev -6301.9381

PM7_Dipole_Debye 6.64755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.364

PM7_LUMO_Energy_ev 2.715

PM7_COSMO_Area_square_ang 126.63

PM7_COSMO_Volue_cubic_ang 113.09

PM7_Electron_Affinity_ev -2.715

PM7_Ionization_Energy_ev 5.364

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -1.3245

PM7_Electronigativity_ev 1.3245

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 0.21714324173783883

OPENEYE_Name 3-hydroxy-2,3-dioxo-propanoate

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

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

InChI 1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1/fC3HO5/h5H/q-1

InChI_3D 1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:1,3,2,5,8,7,4,6/E:(7,8)/rA:9nCCCO-OOOOH/rB:s1;s1;s2;d1;d2;d3;s3;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;-.25,2.1651,0;

Duplicates ChEBI30843

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30843.sdf

Formula	C₃HO₅
MW	117.04
InChIKey	XEEVLJKYYUVTRC-KJIJZERHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	-1.2753
PSA	91.67
MR	20.2786
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.28357
PM7_Total_Energy_ev	-1860.03564
PM7_Electronic_Energy_ev	-6301.9381
PM7_Dipole_Debye	6.64755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.364
PM7_LUMO_Energy_ev	2.715
PM7_COSMO_Area_square_ang	126.63
PM7_COSMO_Volue_cubic_ang	113.09
PM7_Electron_Affinity_ev	-2.715
PM7_Ionization_Energy_ev	5.364
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-1.3245
PM7_Electronigativity_ev	1.3245
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	0.21714324173783883
OPENEYE_Name	3-hydroxy-2,3-dioxo-propanoate
SMILES	C(=O)(C(=O)[O-])C(=O)O
Canonical_SMILES	O=C(C(=O)O)C(=O)O
InChI	1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1/fC3HO5/h5H/q-1
InChI_3D	1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:1,3,2,5,8,7,4,6/E:(7,8)/rA:9nCCCO-OOOOH/rB:s1;s1;s2;d1;d2;d3;s3;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;-.25,2.1651,0;
Duplicates	ChEBI30843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30843.sdf