CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17692 (6554)

Formula C₈H₈O₆

MW 200.15

InChIKey MFSRJRFDIILHFC-KZZMUEETNA-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 -2.61

logP -1.2562

PSA 115.06

MR 43.3752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.64752

PM7_Total_Energy_ev -2861.84355

PM7_Electronic_Energy_ev -14932.16257

PM7_Dipole_Debye 2.4174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 203.03

PM7_COSMO_Volue_cubic_ang 211.07

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -5.837

PM7_Electronigativity_ev 5.837

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 3.7722064880425155

OPENEYE_Name (4~{R},5~{S})-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid

SMILES C1=C(C(=CC(C1O)O)C(=O)O)C(=O)O

Canonical_SMILES O[C@@H]1C=C(C(=O)O)C(=C[C@@H]1O)C(=O)O

InChI 1/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/f/h11,13H

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

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,13,14,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:1,2,3,4,7,8,5,6,13,14,11,9,12,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:22cCCCCCCCCOOOOOOHHHHHHHH/rB:;d1;d2s3;s3;s4;s1;s2s7;d5;d6;s5;s6;s7;s8;s1;s2;s7;s8;s11;s12;s13;s14;/rC:.8675,-.4975,0;.8675,1.5129,0;;0,1.0052,0;-.8653,-.5013,0;-.8675,1.5026,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;-.8704,2.5026,0;-.8638,-1.5013,0;-1.732,1.0001,0;3.4587,.3022,0;2.0807,1.9435,0;.8675,-.9975,0;.8675,2.0129,0;1.9051,-.4702,0;2.2272,.9174,0;-1.2965,-1.7519,0;-2.1658,1.2488,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI17692

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17692.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17692.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17692.sdf

Formula	C₈H₈O₆
MW	200.15
InChIKey	MFSRJRFDIILHFC-KZZMUEETNA-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	-2.61
logP	-1.2562
PSA	115.06
MR	43.3752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.64752
PM7_Total_Energy_ev	-2861.84355
PM7_Electronic_Energy_ev	-14932.16257
PM7_Dipole_Debye	2.4174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	203.03
PM7_COSMO_Volue_cubic_ang	211.07
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-5.837
PM7_Electronigativity_ev	5.837
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	3.7722064880425155
OPENEYE_Name	(4~{R},5~{S})-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid
SMILES	C1=C(C(=CC(C1O)O)C(=O)O)C(=O)O
Canonical_SMILES	O[C@@H]1C=C(C(=O)O)C(=C[C@@H]1O)C(=O)O
InChI	1/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,13,14,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:1,2,3,4,7,8,5,6,13,14,11,9,12,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:22cCCCCCCCCOOOOOOHHHHHHHH/rB:;d1;d2s3;s3;s4;s1;s2s7;d5;d6;s5;s6;s7;s8;s1;s2;s7;s8;s11;s12;s13;s14;/rC:.8675,-.4975,0;.8675,1.5129,0;;0,1.0052,0;-.8653,-.5013,0;-.8675,1.5026,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;-.8704,2.5026,0;-.8638,-1.5013,0;-1.732,1.0001,0;3.4587,.3022,0;2.0807,1.9435,0;.8675,-.9975,0;.8675,2.0129,0;1.9051,-.4702,0;2.2272,.9174,0;-1.2965,-1.7519,0;-2.1658,1.2488,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI17692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17692.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17692.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17692.sdf