CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33061 (10477)

Formula C₉H₅O₆

MW 209.13

InChIKey QMKYBPDZANOJGF-FJNQHROINA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.7812

PSA 111.9

MR 47.3199

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.30279

PM7_Total_Energy_ev -2947.47085

PM7_Electronic_Energy_ev -14595.07599

PM7_Dipole_Debye 10.7745

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -5.457

PM7_LUMO_Energy_ev 1.969

PM7_COSMO_Area_square_ang 212.36

PM7_COSMO_Volue_cubic_ang 216.27

PM7_Electron_Affinity_ev -1.969

PM7_Ionization_Energy_ev 5.457

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -1.744

PM7_Electronigativity_ev 1.744

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 0.4095793159170482

OPENEYE_Name 3,5-dicarboxybenzoate

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-1/fC9H5O6/h10,12H/q-1

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:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/F:3,1,2,5,6,4,8,9,7,14,12,15,13,10,11/E:(2,3)(4,5)(7,8)(10,12)(11,13)(14,15)/rA:20nCCCCCCCCCO-OOOOOHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s7;d7;d8;d9;s8;s9;s1;s2;s3;s14;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;1.7313,-1.0038,0;.866,3.5104,0;2.5995,.495,0;-.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;-.866,4.0104,0;

Duplicates ChEBI33061

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33061.sdf

Formula	C₉H₅O₆
MW	209.13
InChIKey	QMKYBPDZANOJGF-FJNQHROINA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.7812
PSA	111.9
MR	47.3199
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.30279
PM7_Total_Energy_ev	-2947.47085
PM7_Electronic_Energy_ev	-14595.07599
PM7_Dipole_Debye	10.7745
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-5.457
PM7_LUMO_Energy_ev	1.969
PM7_COSMO_Area_square_ang	212.36
PM7_COSMO_Volue_cubic_ang	216.27
PM7_Electron_Affinity_ev	-1.969
PM7_Ionization_Energy_ev	5.457
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-1.744
PM7_Electronigativity_ev	1.744
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	0.4095793159170482
OPENEYE_Name	3,5-dicarboxybenzoate
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-1/fC9H5O6/h10,12H/q-1
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:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/F:3,1,2,5,6,4,8,9,7,14,12,15,13,10,11/E:(2,3)(4,5)(7,8)(10,12)(11,13)(14,15)/rA:20nCCCCCCCCCO-OOOOOHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s7;d7;d8;d9;s8;s9;s1;s2;s3;s14;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;1.7313,-1.0038,0;.866,3.5104,0;2.5995,.495,0;-.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;-.866,4.0104,0;
Duplicates	ChEBI33061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33061.sdf