CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16859_t1 (5957)

Formula C₅H₅O₅

MW 145.09

InChIKey SMWFKKWLYWDIQW-CXDXKDFFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP -0.3141

PSA 83.83

MR 30.3036

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.20096

PM7_Total_Energy_ev -2159.97203

PM7_Electronic_Energy_ev -8788.44059

PM7_Dipole_Debye 11.76168

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.367

PM7_LUMO_Energy_ev 3.466

PM7_COSMO_Area_square_ang 164.76

PM7_COSMO_Volue_cubic_ang 154.68

PM7_Electron_Affinity_ev -3.466

PM7_Ionization_Energy_ev 5.367

PM7_Energy_Gap_ev 8.833

PM7_Global_Hardness_ev 4.4165

PM7_Global_Softness_ev 0.22642363862787274

PM7_Chemical_Potential_ev -0.9505

PM7_Electronigativity_ev 0.9505

PM7_Back_Donation_Energy_ev -1.104125

PM7_Electrophilicity_ev 0.10228124646213065

OPENEYE_Name (~{Z})-2-hydroxy-4-methoxy-4-oxo-but-2-enoate

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

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

InChI 1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2,6H,1H3,(H,8,9)/p-1/fC5H5O5/q-1

InChI_3D 1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2,6H,1H3,(H,8,9)/b3-2-

AuxInfo 1/1/N:4,5,1,3,2,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:15nCCCCCOOOO-OHHHHH/rB:s1;;;w1s3;s1;d2;d3;s2;s3s4;s4;s4;s4;s5;s6;/rC:;-.5,-.866,0;1.5,-.866,0;3,-1.7321,0;1,0,0;-.5,.866,0;-1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;2.5,-.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.25,.433,0;-.25,1.299,0;

Duplicates ChEBI16859_t1;ChEBI57927_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t1.sdf

Formula	C₅H₅O₅
MW	145.09
InChIKey	SMWFKKWLYWDIQW-CXDXKDFFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	-0.3141
PSA	83.83
MR	30.3036
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.20096
PM7_Total_Energy_ev	-2159.97203
PM7_Electronic_Energy_ev	-8788.44059
PM7_Dipole_Debye	11.76168
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.367
PM7_LUMO_Energy_ev	3.466
PM7_COSMO_Area_square_ang	164.76
PM7_COSMO_Volue_cubic_ang	154.68
PM7_Electron_Affinity_ev	-3.466
PM7_Ionization_Energy_ev	5.367
PM7_Energy_Gap_ev	8.833
PM7_Global_Hardness_ev	4.4165
PM7_Global_Softness_ev	0.22642363862787274
PM7_Chemical_Potential_ev	-0.9505
PM7_Electronigativity_ev	0.9505
PM7_Back_Donation_Energy_ev	-1.104125
PM7_Electrophilicity_ev	0.10228124646213065
OPENEYE_Name	(~{Z})-2-hydroxy-4-methoxy-4-oxo-but-2-enoate
SMILES	C(=CC(=O)OC)(C(=O)[O-])O
Canonical_SMILES	COC(=O)/C=C(/C(=O)O)O
InChI	1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2,6H,1H3,(H,8,9)/p-1/fC5H5O5/q-1
InChI_3D	1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2,6H,1H3,(H,8,9)/b3-2-
AuxInfo	1/1/N:4,5,1,3,2,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:15nCCCCCOOOO-OHHHHH/rB:s1;;;w1s3;s1;d2;d3;s2;s3s4;s4;s4;s4;s5;s6;/rC:;-.5,-.866,0;1.5,-.866,0;3,-1.7321,0;1,0,0;-.5,.866,0;-1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;2.5,-.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.25,.433,0;-.25,1.299,0;
Duplicates	ChEBI16859_t1;ChEBI57927_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t1.sdf