CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02749 (3020)

Formula C₁₀H₆O₈

MW 254.15

InChIKey CYIDZMCFTVVTJO-MJWGKZGDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.01

logP 0.4794

PSA 149.2

MR 54.2792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.19741

PM7_Total_Energy_ev -3672.31938

PM7_Electronic_Energy_ev -20560.33745

PM7_Dipole_Debye 0.00116

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.198

PM7_LUMO_Energy_ev -2.076

PM7_COSMO_Area_square_ang 240.58

PM7_COSMO_Volue_cubic_ang 254.99

PM7_Electron_Affinity_ev 2.076

PM7_Ionization_Energy_ev 11.198

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -6.637

PM7_Electronigativity_ev 6.637

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 4.8289595483446615

OPENEYE_Name benzene-1,2,4,5-tetracarboxylic acid

SMILES c1c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O

InChI 1/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/f/h11,13,15,17H

InChI_3D 1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,12,16,13,17,14,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14,15,16,17,18)/gE:(1,2,3,4)/F:1,2,3,4,5,6,7,8,9,10,15,11,16,12,17,13,18,14/E:(1,2)(3,4,5,6)(7,8,9,10)(11,13,15,17)(12,14,16,18)/rA:24nCCCCCCCCCCOOOOOOOOHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;d7;d8;d9;d10;s7;s8;s9;s10;s1;s2;s15;s16;s17;s18;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;-1.7379,3.0001,0;1.7313,-1.0038,0;.866,3.5104,0;.866,-1.5,0;-2.5995,1.4976,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;1.3012,1.7514,0;.866,-2,0;-3.0333,1.7463,0;3.0322,.2444,0;-.866,4.0104,0;

Duplicates DB02749

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02749.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02749.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02749.sdf

Formula	C₁₀H₆O₈
MW	254.15
InChIKey	CYIDZMCFTVVTJO-MJWGKZGDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.01
logP	0.4794
PSA	149.2
MR	54.2792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.19741
PM7_Total_Energy_ev	-3672.31938
PM7_Electronic_Energy_ev	-20560.33745
PM7_Dipole_Debye	0.00116
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.198
PM7_LUMO_Energy_ev	-2.076
PM7_COSMO_Area_square_ang	240.58
PM7_COSMO_Volue_cubic_ang	254.99
PM7_Electron_Affinity_ev	2.076
PM7_Ionization_Energy_ev	11.198
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-6.637
PM7_Electronigativity_ev	6.637
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	4.8289595483446615
OPENEYE_Name	benzene-1,2,4,5-tetracarboxylic acid
SMILES	c1c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O
InChI	1/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/f/h11,13,15,17H
InChI_3D	1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,12,16,13,17,14,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14,15,16,17,18)/gE:(1,2,3,4)/F:1,2,3,4,5,6,7,8,9,10,15,11,16,12,17,13,18,14/E:(1,2)(3,4,5,6)(7,8,9,10)(11,13,15,17)(12,14,16,18)/rA:24nCCCCCCCCCCOOOOOOOOHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;d7;d8;d9;d10;s7;s8;s9;s10;s1;s2;s15;s16;s17;s18;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;-1.7379,3.0001,0;1.7313,-1.0038,0;.866,3.5104,0;.866,-1.5,0;-2.5995,1.4976,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;1.3012,1.7514,0;.866,-2,0;-3.0333,1.7463,0;3.0322,.2444,0;-.866,4.0104,0;
Duplicates	DB02749
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02749.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02749.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02749.sdf