CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17416 (6361)

Formula C₈H₆O₆

MW 198.13

InChIKey QXGJCWSBOZXWOV-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.4942

PSA 115.06

MR 44.4066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.12428

PM7_Total_Energy_ev -2835.49816

PM7_Electronic_Energy_ev -14419.03829

PM7_Dipole_Debye 2.64312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 195.17

PM7_COSMO_Volue_cubic_ang 200.66

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 3.6462439980401764

OPENEYE_Name 3,4-dihydroxyphthalic acid

SMILES c1cc(c(c(c1C(=O)O)C(=O)O)O)O

Canonical_SMILES OC(=O)c1c(ccc(c1O)O)C(=O)O

InChI 1/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,11,12,9,13,10,14/E:(11,12)(13,14)/F:1,2,3,5,4,6,7,8,11,12,13,9,14,10/rA:20nCCCCCCCCOOOOOOHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;d7;d8;s5;s6;s7;s8;s1;s2;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;1.7313,-1.0038,0;2.5995,1.4976,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;-2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;2.1717,3.2489,0;

Duplicates ChEBI17416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17416.sdf

Formula	C₈H₆O₆
MW	198.13
InChIKey	QXGJCWSBOZXWOV-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.4942
PSA	115.06
MR	44.4066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.12428
PM7_Total_Energy_ev	-2835.49816
PM7_Electronic_Energy_ev	-14419.03829
PM7_Dipole_Debye	2.64312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	195.17
PM7_COSMO_Volue_cubic_ang	200.66
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	3.6462439980401764
OPENEYE_Name	3,4-dihydroxyphthalic acid
SMILES	c1cc(c(c(c1C(=O)O)C(=O)O)O)O
Canonical_SMILES	OC(=O)c1c(ccc(c1O)O)C(=O)O
InChI	1/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,11,12,9,13,10,14/E:(11,12)(13,14)/F:1,2,3,5,4,6,7,8,11,12,13,9,14,10/rA:20nCCCCCCCCOOOOOOHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;d7;d8;s5;s6;s7;s8;s1;s2;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;1.7313,-1.0038,0;2.5995,1.4976,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;-2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;2.1717,3.2489,0;
Duplicates	ChEBI17416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17416.sdf