CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33060 (10476)

Formula C₉H₄O₆

MW 208.13

InChIKey QMKYBPDZANOJGF-SGADNVDNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.7812

PSA 111.9

MR 47.3199

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.24782

PM7_Total_Energy_ev -2933.10495

PM7_Electronic_Energy_ev -14249.45237

PM7_Dipole_Debye 12.82082

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.474

PM7_LUMO_Energy_ev 5.351

PM7_COSMO_Area_square_ang 212.08

PM7_COSMO_Volue_cubic_ang 215.32

PM7_Electron_Affinity_ev -5.351

PM7_Ionization_Energy_ev 2.474

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev 1.4385

PM7_Electronigativity_ev -1.4385

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 0.26444501597444087

OPENEYE_Name 5-carboxybenzene-1,3-dicarboxylate

SMILES c1c(cc(cc1C(=O)[O-])C(=O)O)C(=O)[O-]

Canonical_SMILES OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O

InChI 1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-2/fC9H4O6/h10H/q-2

InChI_3D 1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/F:2,3,1,6,4,5,9,7,8,15,14,10,12,11,13/E:(1,2)(5,6)(8,9)(12,13,14,15)/rA:19nCCCCCCCCCO-O-OOOOHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s7;s8;d7;d8;d9;s9;s1;s2;s3;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;2.5995,.495,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;

Duplicates ChEBI33060

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33060.sdf

Formula	C₉H₄O₆
MW	208.13
InChIKey	QMKYBPDZANOJGF-SGADNVDNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.7812
PSA	111.9
MR	47.3199
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.24782
PM7_Total_Energy_ev	-2933.10495
PM7_Electronic_Energy_ev	-14249.45237
PM7_Dipole_Debye	12.82082
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.474
PM7_LUMO_Energy_ev	5.351
PM7_COSMO_Area_square_ang	212.08
PM7_COSMO_Volue_cubic_ang	215.32
PM7_Electron_Affinity_ev	-5.351
PM7_Ionization_Energy_ev	2.474
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	1.4385
PM7_Electronigativity_ev	-1.4385
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	0.26444501597444087
OPENEYE_Name	5-carboxybenzene-1,3-dicarboxylate
SMILES	c1c(cc(cc1C(=O)[O-])C(=O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O
InChI	1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-2/fC9H4O6/h10H/q-2
InChI_3D	1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/F:2,3,1,6,4,5,9,7,8,15,14,10,12,11,13/E:(1,2)(5,6)(8,9)(12,13,14,15)/rA:19nCCCCCCCCCO-O-OOOOHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s7;s8;d7;d8;d9;s9;s1;s2;s3;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;2.5995,.495,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;
Duplicates	ChEBI33060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33060.sdf