CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19643 (7155)

Formula C₈H₆O₅

MW 182.13

InChIKey WVDGHGISNBRCAO-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.7886

PSA 94.83

MR 42.3836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.14379

PM7_Total_Energy_ev -2540.61343

PM7_Electronic_Energy_ev -12373.69475

PM7_Dipole_Debye 4.13789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.018

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 187.79

PM7_COSMO_Volue_cubic_ang 188.89

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 10.018

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -5.6675

PM7_Electronigativity_ev 5.6675

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 3.691593638662223

OPENEYE_Name 2-hydroxybenzene-1,3-dicarboxylic acid

SMILES c1cc(c(c(c1)C(=O)O)O)C(=O)O

Canonical_SMILES OC(=O)c1cccc(c1O)C(=O)O

InChI 1/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,12,10,13/E:(2,3)(4,5)(7,8)(10,11,12,13)/gE:(1,2)/F:1,2,3,4,5,6,7,8,11,12,9,13,10/E:(2,3)(4,5)(7,8)(10,12)(11,13)/rA:19nCCCCCCCCOOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;d7;d8;s6;s7;s8;s1;s2;s3;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,3.2604,0;-3.0333,1.7463,0;2.1717,3.2489,0;

Duplicates ChEBI19643

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19643.sdf

Formula	C₈H₆O₅
MW	182.13
InChIKey	WVDGHGISNBRCAO-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.7886
PSA	94.83
MR	42.3836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.14379
PM7_Total_Energy_ev	-2540.61343
PM7_Electronic_Energy_ev	-12373.69475
PM7_Dipole_Debye	4.13789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.018
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	187.79
PM7_COSMO_Volue_cubic_ang	188.89
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	10.018
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-5.6675
PM7_Electronigativity_ev	5.6675
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	3.691593638662223
OPENEYE_Name	2-hydroxybenzene-1,3-dicarboxylic acid
SMILES	c1cc(c(c(c1)C(=O)O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cccc(c1O)C(=O)O
InChI	1/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,12,10,13/E:(2,3)(4,5)(7,8)(10,11,12,13)/gE:(1,2)/F:1,2,3,4,5,6,7,8,11,12,9,13,10/E:(2,3)(4,5)(7,8)(10,12)(11,13)/rA:19nCCCCCCCCOOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;d7;d8;s6;s7;s8;s1;s2;s3;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,3.2604,0;-3.0333,1.7463,0;2.1717,3.2489,0;
Duplicates	ChEBI19643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19643.sdf