CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109448 (10149)

Formula C₆H₄O₅

MW 156.09

InChIKey XZUDOWCTKOXYCZ-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP 0.0436

PSA 87.74

MR 33.9603

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.91184

PM7_Total_Energy_ev -2266.1949

PM7_Electronic_Energy_ev -9899.43881

PM7_Dipole_Debye 3.43984

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.986

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 161.81

PM7_COSMO_Volue_cubic_ang 157.44

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 9.986

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -5.6915

PM7_Electronigativity_ev 5.6915

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 3.771471911747584

OPENEYE_Name 3-hydroxy-4-oxo-pyran-2-carboxylic acid

SMILES c1coc(c(c1=O)O)C(=O)O

Canonical_SMILES OC(=O)c1occc(=O)c1O

InChI 1/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)/f/h9H

InChI_3D 1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)

AuxInfo 1/1/N:1,2,5,3,4,6,7,10,8,11,9/E:(9,10)/F:1,2,5,3,4,6,7,10,11,8,9/rA:15nCCCCCCOOOOOHHHH/rB:d1;;d3;s1s3;s4;d5;d6;s2s4;s3;s6;s1;s2;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;0,-1,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,.2456,0;2.1717,3.2489,0;

Duplicates CHEMBL109448

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109448.sdf

Formula	C₆H₄O₅
MW	156.09
InChIKey	XZUDOWCTKOXYCZ-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	0.0436
PSA	87.74
MR	33.9603
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.91184
PM7_Total_Energy_ev	-2266.1949
PM7_Electronic_Energy_ev	-9899.43881
PM7_Dipole_Debye	3.43984
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.986
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	161.81
PM7_COSMO_Volue_cubic_ang	157.44
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	9.986
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-5.6915
PM7_Electronigativity_ev	5.6915
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	3.771471911747584
OPENEYE_Name	3-hydroxy-4-oxo-pyran-2-carboxylic acid
SMILES	c1coc(c(c1=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1occc(=O)c1O
InChI	1/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)/f/h9H
InChI_3D	1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)
AuxInfo	1/1/N:1,2,5,3,4,6,7,10,8,11,9/E:(9,10)/F:1,2,5,3,4,6,7,10,11,8,9/rA:15nCCCCCCOOOOOHHHH/rB:d1;;d3;s1s3;s4;d5;d6;s2s4;s3;s6;s1;s2;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;0,-1,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,.2456,0;2.1717,3.2489,0;
Duplicates	CHEMBL109448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109448.sdf