CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30844_s0 (8971)

Formula C₃H₃O₅

MW 119.05

InChIKey ROBFUDYVXSDBQM-SYOLHLETNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -1.4835

PSA 94.83

MR 21.2404

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.09831

PM7_Total_Energy_ev -1887.97168

PM7_Electronic_Energy_ev -6817.75712

PM7_Dipole_Debye 5.96148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.42

PM7_LUMO_Energy_ev 4.317

PM7_COSMO_Area_square_ang 129.83

PM7_COSMO_Volue_cubic_ang 119.42

PM7_Electron_Affinity_ev -4.317

PM7_Ionization_Energy_ev 5.42

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -0.5515

PM7_Electronigativity_ev 0.5515

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 0.03123675156619082

OPENEYE_Name (2~{S})-2,3-dihydroxy-3-oxo-propanoate

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

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

InChI 1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1/fC3H3O5/h5H/q-1

InChI_3D 1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,1,2,8,4,5,6,7/E:(2,3)(5,6,7,8)/gE:(1,2)/F:3,2,1,8,7,6,4,5/E:(7,8)/rA:11cCCCO-OOOOHHH/rB:;s1s2;s1;d1;d2;s2;s3;s3;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;.366,-1.366,0;-.933,-.616,0;-.75,-3.0311,0;.799,-1.116,0;

Duplicates ChEBI30844_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30844_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30844_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30844_s0.sdf

Formula	C₃H₃O₅
MW	119.05
InChIKey	ROBFUDYVXSDBQM-SYOLHLETNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-1.4835
PSA	94.83
MR	21.2404
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.09831
PM7_Total_Energy_ev	-1887.97168
PM7_Electronic_Energy_ev	-6817.75712
PM7_Dipole_Debye	5.96148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.42
PM7_LUMO_Energy_ev	4.317
PM7_COSMO_Area_square_ang	129.83
PM7_COSMO_Volue_cubic_ang	119.42
PM7_Electron_Affinity_ev	-4.317
PM7_Ionization_Energy_ev	5.42
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-0.5515
PM7_Electronigativity_ev	0.5515
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	0.03123675156619082
OPENEYE_Name	(2~{S})-2,3-dihydroxy-3-oxo-propanoate
SMILES	C(=O)(C(C(=O)O)O)[O-]
Canonical_SMILES	OC(C(=O)O)C(=O)O
InChI	1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1/fC3H3O5/h5H/q-1
InChI_3D	1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,1,2,8,4,5,6,7/E:(2,3)(5,6,7,8)/gE:(1,2)/F:3,2,1,8,7,6,4,5/E:(7,8)/rA:11cCCCO-OOOOHHH/rB:;s1s2;s1;d1;d2;s2;s3;s3;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;.366,-1.366,0;-.933,-.616,0;-.75,-3.0311,0;.799,-1.116,0;
Duplicates	ChEBI30844_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30844_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30844_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30844_s0.sdf