CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109569 (10292)

Formula C₉H₈O₇

MW 228.16

InChIKey MEUFIPDIZUSGJE-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP 0.2203

PSA 114.04

MR 50.0468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.89173

PM7_Total_Energy_ev -3279.22208

PM7_Electronic_Energy_ev -17638.25155

PM7_Dipole_Debye 4.02736

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 234.15

PM7_COSMO_Volue_cubic_ang 237.39

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -5.874

PM7_Electronigativity_ev 5.874

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 4.1510919153031764

OPENEYE_Name 6-ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid

SMILES c1c(oc(c(c1=O)O)C(=O)O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc(=O)c(c(o1)C(=O)O)O

InChI 1/C9H8O7/c1-2-15-9(14)5-3-4(10)6(11)7(16-5)8(12)13/h3,11H,2H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H8O7/c1-2-15-9(14)5-3-4(10)6(11)7(16-5)8(12)13/h3,11H,2H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,9,1,5,3,2,4,7,6,10,14,12,15,11,16,13/E:(12,13)/F:8,9,1,5,3,2,4,7,6,10,14,15,12,11,16,13/rA:24nCCCCCCCCCOOOOOOOHHHHHHHH/rB:;d1;d2;s1s2;s3;s4;;s8;d5;d6;d7;s3s4;s2;s7;s6s9;s1;s8;s8;s8;s9;s9;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.735,2.0001,0;-3.9645,1.1275,0;-3.467,1.995,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-2.5995,1.4976,0;-1.3001,.2469,0;-3.5307,.8788,0;-4.3982,1.3763,0;-4.2132,.6938,0;-3.2183,2.4288,0;-3.9008,2.2438,0;2.1662,.2456,0;2.1717,3.2489,0;

Duplicates CHEMBL109569

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109569.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109569.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109569.sdf

Formula	C₉H₈O₇
MW	228.16
InChIKey	MEUFIPDIZUSGJE-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	0.2203
PSA	114.04
MR	50.0468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.89173
PM7_Total_Energy_ev	-3279.22208
PM7_Electronic_Energy_ev	-17638.25155
PM7_Dipole_Debye	4.02736
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	234.15
PM7_COSMO_Volue_cubic_ang	237.39
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-5.874
PM7_Electronigativity_ev	5.874
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	4.1510919153031764
OPENEYE_Name	6-ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
SMILES	c1c(oc(c(c1=O)O)C(=O)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(=O)c(c(o1)C(=O)O)O
InChI	1/C9H8O7/c1-2-15-9(14)5-3-4(10)6(11)7(16-5)8(12)13/h3,11H,2H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H8O7/c1-2-15-9(14)5-3-4(10)6(11)7(16-5)8(12)13/h3,11H,2H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,9,1,5,3,2,4,7,6,10,14,12,15,11,16,13/E:(12,13)/F:8,9,1,5,3,2,4,7,6,10,14,15,12,11,16,13/rA:24nCCCCCCCCCOOOOOOOHHHHHHHH/rB:;d1;d2;s1s2;s3;s4;;s8;d5;d6;d7;s3s4;s2;s7;s6s9;s1;s8;s8;s8;s9;s9;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.735,2.0001,0;-3.9645,1.1275,0;-3.467,1.995,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-2.5995,1.4976,0;-1.3001,.2469,0;-3.5307,.8788,0;-4.3982,1.3763,0;-4.2132,.6938,0;-3.2183,2.4288,0;-3.9008,2.2438,0;2.1662,.2456,0;2.1717,3.2489,0;
Duplicates	CHEMBL109569
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109569.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109569.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109569.sdf