CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188270 (102620)

Formula C₁₂H₁₄O₈

MW 286.24

InChIKey KCWGTTYNHQOGSJ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP -1.3368

PSA 136.68

MR 63.2202

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.35528

PM7_Total_Energy_ev -4024.73968

PM7_Electronic_Energy_ev -25882.74466

PM7_Dipole_Debye 1.78349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 279.75

PM7_COSMO_Volue_cubic_ang 307.34

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 2.4228430688501903

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/f/h17H

InChI_3D 1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,10,9,11,8,7,12,15,18,17,19,13,16,20,14/E:(1,2)(3,4)(17,18)/F:1,2,3,4,5,6,10,9,11,8,7,12,15,18,17,19,16,13,20,14/E:(1,2)(3,4)/rA:34cCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;d7;s8s12;s5;s7;s9;s10;s11;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;5.1654,3.1219,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.3383,3.5911,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI188270

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188270.sdf

Formula	C₁₂H₁₄O₈
MW	286.24
InChIKey	KCWGTTYNHQOGSJ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	-1.3368
PSA	136.68
MR	63.2202
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.35528
PM7_Total_Energy_ev	-4024.73968
PM7_Electronic_Energy_ev	-25882.74466
PM7_Dipole_Debye	1.78349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	279.75
PM7_COSMO_Volue_cubic_ang	307.34
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	2.4228430688501903
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/f/h17H
InChI_3D	1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,10,9,11,8,7,12,15,18,17,19,13,16,20,14/E:(1,2)(3,4)(17,18)/F:1,2,3,4,5,6,10,9,11,8,7,12,15,18,17,19,16,13,20,14/E:(1,2)(3,4)/rA:34cCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;d7;s8s12;s5;s7;s9;s10;s11;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;5.1654,3.1219,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.3383,3.5911,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI188270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188270.sdf