CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15564 (4973)

Formula C₈H₈O₆

MW 200.15

InChIKey UKFMEOHAOCKDOL-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP -1.2562

PSA 115.06

MR 43.4132

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.5226

PM7_Total_Energy_ev -2862.16128

PM7_Electronic_Energy_ev -14862.62908

PM7_Dipole_Debye 2.41458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 201.18

PM7_COSMO_Volue_cubic_ang 210.87

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -5.7545

PM7_Electronigativity_ev 5.7545

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 3.663488245381126

OPENEYE_Name (3~{S},4~{R})-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

SMILES C1=CC(C(C=C1C(=O)O)O)(C(=O)O)O

Canonical_SMILES OC(=O)C1=C[C@@H]([C@@](C=C1)(O)C(=O)O)O

InChI 1/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,13,9,11,10,12,14/E:(10,11)(12,13)/F:1,2,3,4,7,5,6,8,13,11,9,12,10,14/rA:22cCCCCCCCCOOOOOOHHHHHHHH/rB:d1;;s1d3;s4;;s3;s2s6s7;d5;d6;s5;s6;s7;s8;s1;s2;s3;s7;s11;s12;s13;s14;/rC:0,1.0052,0;.8675,1.5129,0;.8675,-.4975,0;;-.8653,-.5013,0;2.34,2.6473,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;3.3255,2.8171,0;-.8638,-1.5013,0;1.7002,3.4159,0;2.0752,-.9404,0;3.4578,.6979,0;-.4337,1.2539,0;.8675,2.0129,0;.8675,-.9975,0;2.2275,.0863,0;-1.2965,-1.7519,0;1.8731,3.885,0;2.5674,-1.0281,0;3.78,1.0803,0;

Duplicates ChEBI15564

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15564.sdf

Formula	C₈H₈O₆
MW	200.15
InChIKey	UKFMEOHAOCKDOL-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	-1.2562
PSA	115.06
MR	43.4132
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.5226
PM7_Total_Energy_ev	-2862.16128
PM7_Electronic_Energy_ev	-14862.62908
PM7_Dipole_Debye	2.41458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	201.18
PM7_COSMO_Volue_cubic_ang	210.87
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-5.7545
PM7_Electronigativity_ev	5.7545
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	3.663488245381126
OPENEYE_Name	(3~{S},4~{R})-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILES	C1=CC(C(C=C1C(=O)O)O)(C(=O)O)O
Canonical_SMILES	OC(=O)C1=C[C@@H]([C@@](C=C1)(O)C(=O)O)O
InChI	1/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,13,9,11,10,12,14/E:(10,11)(12,13)/F:1,2,3,4,7,5,6,8,13,11,9,12,10,14/rA:22cCCCCCCCCOOOOOOHHHHHHHH/rB:d1;;s1d3;s4;;s3;s2s6s7;d5;d6;s5;s6;s7;s8;s1;s2;s3;s7;s11;s12;s13;s14;/rC:0,1.0052,0;.8675,1.5129,0;.8675,-.4975,0;;-.8653,-.5013,0;2.34,2.6473,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;3.3255,2.8171,0;-.8638,-1.5013,0;1.7002,3.4159,0;2.0752,-.9404,0;3.4578,.6979,0;-.4337,1.2539,0;.8675,2.0129,0;.8675,-.9975,0;2.2275,.0863,0;-1.2965,-1.7519,0;1.8731,3.885,0;2.5674,-1.0281,0;3.78,1.0803,0;
Duplicates	ChEBI15564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15564.sdf