CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33059 (10475)

Formula C₉H₃O₆

MW 207.12

InChIKey QMKYBPDZANOJGF-PRAFLKQINA-K

Entry_Date 2023-11-01

Net_Charge -3

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 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 0.7812

PSA 111.9

MR 47.3199

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.40023

PM7_Total_Energy_ev -2916.01629

PM7_Electronic_Energy_ev -13880.78648

PM7_Dipole_Debye 0.00279

PM7_Point_Group D3h

PM7_HOMO_Energy_ev 0.406

PM7_LUMO_Energy_ev 9.688

PM7_COSMO_Area_square_ang 212.44

PM7_COSMO_Volue_cubic_ang 215.42

PM7_Electron_Affinity_ev -9.688

PM7_Ionization_Energy_ev -0.406

PM7_Energy_Gap_ev 9.282

PM7_Global_Hardness_ev 4.641

PM7_Global_Softness_ev 0.21547080370609784

PM7_Chemical_Potential_ev 5.047

PM7_Electronigativity_ev -5.047

PM7_Back_Donation_Energy_ev -1.16025

PM7_Electrophilicity_ev 2.744258672699849

OPENEYE_Name benzene-1,3,5-tricarboxylate

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-3/fC9H3O6/q-3

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:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/F:m/E:m/rA:18nCCCCCCCCCO-O-O-OOOHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s7;s8;s9;d7;d8;d9;s1;s2;s3;/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;-.866,3.5104,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI33059

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33059.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33059.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33059.sdf

Formula	C₉H₃O₆
MW	207.12
InChIKey	QMKYBPDZANOJGF-PRAFLKQINA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	0.7812
PSA	111.9
MR	47.3199
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.40023
PM7_Total_Energy_ev	-2916.01629
PM7_Electronic_Energy_ev	-13880.78648
PM7_Dipole_Debye	0.00279
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	0.406
PM7_LUMO_Energy_ev	9.688
PM7_COSMO_Area_square_ang	212.44
PM7_COSMO_Volue_cubic_ang	215.42
PM7_Electron_Affinity_ev	-9.688
PM7_Ionization_Energy_ev	-0.406
PM7_Energy_Gap_ev	9.282
PM7_Global_Hardness_ev	4.641
PM7_Global_Softness_ev	0.21547080370609784
PM7_Chemical_Potential_ev	5.047
PM7_Electronigativity_ev	-5.047
PM7_Back_Donation_Energy_ev	-1.16025
PM7_Electrophilicity_ev	2.744258672699849
OPENEYE_Name	benzene-1,3,5-tricarboxylate
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-3/fC9H3O6/q-3
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:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/F:m/E:m/rA:18nCCCCCCCCCO-O-O-OOOHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s7;s8;s9;d7;d8;d9;s1;s2;s3;/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;-.866,3.5104,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI33059
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33059.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33059.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33059.sdf