CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17199 (6213)

Formula C₈H₆O₆

MW 198.13

InChIKey YZBCICVNBHNLTK-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 -1.58

logP 0.4942

PSA 115.06

MR 44.4066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.25623

PM7_Total_Energy_ev -2835.56698

PM7_Electronic_Energy_ev -14221.71624

PM7_Dipole_Debye 1.67544

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 198.92

PM7_COSMO_Volue_cubic_ang 203.11

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.4105

PM7_Electronigativity_ev 5.4105

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.441917724867725

OPENEYE_Name 4,5-dihydroxyphthalic acid

SMILES c1c(c(cc(c1O)O)C(=O)O)C(=O)O

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

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,13,10,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:1,2,3,4,5,6,7,8,11,12,13,9,14,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:20nCCCCCCCCOOOOOOHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;d7;d8;s5;s6;s7;s8;s1;s2;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;2.5995,.495,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-.433,3.2604,0;.866,-2,0;3.0322,.2444,0;

Duplicates ChEBI17199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17199.sdf

Formula	C₈H₆O₆
MW	198.13
InChIKey	YZBCICVNBHNLTK-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	-1.58
logP	0.4942
PSA	115.06
MR	44.4066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.25623
PM7_Total_Energy_ev	-2835.56698
PM7_Electronic_Energy_ev	-14221.71624
PM7_Dipole_Debye	1.67544
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	198.92
PM7_COSMO_Volue_cubic_ang	203.11
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.4105
PM7_Electronigativity_ev	5.4105
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.441917724867725
OPENEYE_Name	4,5-dihydroxyphthalic acid
SMILES	c1c(c(cc(c1O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(O)c(cc1C(=O)O)O
InChI	1/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,13,10,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:1,2,3,4,5,6,7,8,11,12,13,9,14,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:20nCCCCCCCCOOOOOOHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;d7;d8;s5;s6;s7;s8;s1;s2;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;2.5995,.495,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-.433,3.2604,0;.866,-2,0;3.0322,.2444,0;
Duplicates	ChEBI17199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17199.sdf