CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109516 (10225)

Formula C₇H₄O₇

MW 200.1

InChIKey ZEGRKMXCOCRTCS-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP -0.2582

PSA 125.04

MR 40.9196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.34903

PM7_Total_Energy_ev -2979.54879

PM7_Electronic_Energy_ev -14339.61551

PM7_Dipole_Debye 2.60839

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.167

PM7_LUMO_Energy_ev -1.919

PM7_COSMO_Area_square_ang 194.44

PM7_COSMO_Volue_cubic_ang 194.49

PM7_Electron_Affinity_ev 1.919

PM7_Ionization_Energy_ev 10.167

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -6.043

PM7_Electronigativity_ev 6.043

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 4.427479267701261

OPENEYE_Name 3-hydroxy-4-oxo-pyran-2,6-dicarboxylic acid

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

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

InChI 1/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)

AuxInfo 1/1/N:1,5,3,2,4,6,7,8,12,9,13,10,14,11/E:(10,11)(12,13)/F:1,5,3,2,4,6,7,8,12,13,9,14,10,11/rA:18nCCCCCCCOOOOOOOHHHH/rB:;d1;d2;s1s2;s3;s4;d5;d6;d7;s3s4;s2;s6;s7;s1;s12;s13;s14;/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;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;2.1662,.2456,0;-3.0333,1.7463,0;2.1717,3.2489,0;

Duplicates CHEMBL109516

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109516.sdf

Formula	C₇H₄O₇
MW	200.1
InChIKey	ZEGRKMXCOCRTCS-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	-0.2582
PSA	125.04
MR	40.9196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.34903
PM7_Total_Energy_ev	-2979.54879
PM7_Electronic_Energy_ev	-14339.61551
PM7_Dipole_Debye	2.60839
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.167
PM7_LUMO_Energy_ev	-1.919
PM7_COSMO_Area_square_ang	194.44
PM7_COSMO_Volue_cubic_ang	194.49
PM7_Electron_Affinity_ev	1.919
PM7_Ionization_Energy_ev	10.167
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-6.043
PM7_Electronigativity_ev	6.043
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	4.427479267701261
OPENEYE_Name	3-hydroxy-4-oxo-pyran-2,6-dicarboxylic acid
SMILES	c1c(oc(c(c1=O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(=O)c(c(o1)C(=O)O)O
InChI	1/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)
AuxInfo	1/1/N:1,5,3,2,4,6,7,8,12,9,13,10,14,11/E:(10,11)(12,13)/F:1,5,3,2,4,6,7,8,12,13,9,14,10,11/rA:18nCCCCCCCOOOOOOOHHHH/rB:;d1;d2;s1s2;s3;s4;d5;d6;d7;s3s4;s2;s6;s7;s1;s12;s13;s14;/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;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;2.1662,.2456,0;-3.0333,1.7463,0;2.1717,3.2489,0;
Duplicates	CHEMBL109516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109516.sdf