CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16992_s0_t1 (6059)

Formula C₃H₃O₄

MW 103.05

InChIKey XHDBNNIXWWTOFN-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 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 0.0284

PSA 77.76

MR 20.9764

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.68728

PM7_Total_Energy_ev -1591.54329

PM7_Electronic_Energy_ev -5282.46554

PM7_Dipole_Debye 5.69553

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.806

PM7_LUMO_Energy_ev 5.016

PM7_COSMO_Area_square_ang 122.46

PM7_COSMO_Volue_cubic_ang 107.92

PM7_Electron_Affinity_ev -5.016

PM7_Ionization_Energy_ev 4.806

PM7_Energy_Gap_ev 9.822

PM7_Global_Hardness_ev 4.911

PM7_Global_Softness_ev 0.20362451639177356

PM7_Chemical_Potential_ev 0.105

PM7_Electronigativity_ev -0.105

PM7_Back_Donation_Energy_ev -1.22775

PM7_Electrophilicity_ev 0.0011224801466096519

OPENEYE_Name (~{Z})-2,3-dihydroxyprop-2-enoate

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

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

InChI 1/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/p-1/fC3H3O4/q-1

InChI_3D 1S/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/b2-1-

AuxInfo 1/1/N:1,3,2,4,7,5,6/E:(6,7)/F:m/E:m/rA:10nCCCOOO-OHHH/rB:;w1s2;s1;d2;s2;s3;s1;s4;s7;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-.866,0;.5,0,0;-.25,1.299,0;-1.75,-1.299,0;

Duplicates ChEBI16992_s0_t1;ChEBI17180_t1;ChEBI30841_t1;ChEBI57978_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t1.sdf

Formula	C₃H₃O₄
MW	103.05
InChIKey	XHDBNNIXWWTOFN-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	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	0.0284
PSA	77.76
MR	20.9764
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.68728
PM7_Total_Energy_ev	-1591.54329
PM7_Electronic_Energy_ev	-5282.46554
PM7_Dipole_Debye	5.69553
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.806
PM7_LUMO_Energy_ev	5.016
PM7_COSMO_Area_square_ang	122.46
PM7_COSMO_Volue_cubic_ang	107.92
PM7_Electron_Affinity_ev	-5.016
PM7_Ionization_Energy_ev	4.806
PM7_Energy_Gap_ev	9.822
PM7_Global_Hardness_ev	4.911
PM7_Global_Softness_ev	0.20362451639177356
PM7_Chemical_Potential_ev	0.105
PM7_Electronigativity_ev	-0.105
PM7_Back_Donation_Energy_ev	-1.22775
PM7_Electrophilicity_ev	0.0011224801466096519
OPENEYE_Name	(~{Z})-2,3-dihydroxyprop-2-enoate
SMILES	C(=C(C(=O)[O-])O)O
Canonical_SMILES	O/C=C(/C(=O)O)O
InChI	1/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/p-1/fC3H3O4/q-1
InChI_3D	1S/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/b2-1-
AuxInfo	1/1/N:1,3,2,4,7,5,6/E:(6,7)/F:m/E:m/rA:10nCCCOOO-OHHH/rB:;w1s2;s1;d2;s2;s3;s1;s4;s7;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-.866,0;.5,0,0;-.25,1.299,0;-1.75,-1.299,0;
Duplicates	ChEBI16992_s0_t1;ChEBI17180_t1;ChEBI30841_t1;ChEBI57978_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16992_s0_t1.sdf