CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16859_t0 (5956)

Formula C₅H₆O₅

MW 146.1

InChIKey MAIRDOOJJIGWBJ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

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 -1.5

logP -0.7968

PSA 80.67

MR 29.4058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.94347

PM7_Total_Energy_ev -2171.60548

PM7_Electronic_Energy_ev -9226.12649

PM7_Dipole_Debye 2.42174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.79

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 165.79

PM7_COSMO_Volue_cubic_ang 159.43

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 10.79

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -5.849

PM7_Electronigativity_ev 5.849

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 3.4619308844363488

OPENEYE_Name 4-methoxy-2,4-dioxo-butanoic acid

SMILES C(=O)(C(=O)O)CC(=O)OC

Canonical_SMILES COC(=O)CC(=O)C(=O)O

InChI 1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)

AuxInfo 1/1/N:4,5,1,3,2,6,8,7,9,10/E:(8,9)/F:4,5,1,3,2,6,8,9,7,10/rA:16nCCCCCOOOOOHHHHHH/rB:s1;;;s1s3;d1;d2;d3;s2;s3s4;s4;s4;s4;s5;s5;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-1,3.4641,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;

Duplicates ChEBI16859_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t0.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	MAIRDOOJJIGWBJ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
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	-1.5
logP	-0.7968
PSA	80.67
MR	29.4058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.94347
PM7_Total_Energy_ev	-2171.60548
PM7_Electronic_Energy_ev	-9226.12649
PM7_Dipole_Debye	2.42174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.79
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	165.79
PM7_COSMO_Volue_cubic_ang	159.43
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	10.79
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-5.849
PM7_Electronigativity_ev	5.849
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	3.4619308844363488
OPENEYE_Name	4-methoxy-2,4-dioxo-butanoic acid
SMILES	C(=O)(C(=O)O)CC(=O)OC
Canonical_SMILES	COC(=O)CC(=O)C(=O)O
InChI	1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)
AuxInfo	1/1/N:4,5,1,3,2,6,8,7,9,10/E:(8,9)/F:4,5,1,3,2,6,8,9,7,10/rA:16nCCCCCOOOOOHHHHHH/rB:s1;;;s1s3;d1;d2;d3;s2;s3s4;s4;s4;s4;s5;s5;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-1,3.4641,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;
Duplicates	ChEBI16859_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16859_t0.sdf