CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11935 (4824)

Formula C₁₃H₁₅O₈

MW 299.26

InChIKey XSSDYIMYZONMBL-IBSQVZFPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP -1.4365

PSA 136.68

MR 67.5465

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.39509

PM7_Total_Energy_ev -4163.11312

PM7_Electronic_Energy_ev -27209.84375

PM7_Dipole_Debye 24.75335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.085

PM7_LUMO_Energy_ev 2.636

PM7_COSMO_Area_square_ang 295.65

PM7_COSMO_Volue_cubic_ang 329.79

PM7_Electron_Affinity_ev -2.636

PM7_Ionization_Energy_ev 5.085

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -1.2245

PM7_Electronigativity_ev 1.2245

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 0.1941976751716099

OPENEYE_Name 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoate

SMILES c1cc(ccc1C(=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

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

InChI 1/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/fC13H15O8/q-1

InChI_3D 1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,5,6,11,9,8,10,7,12,20,18,17,19,14,15,21,16/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s11;s7;d7;s11s12;s8;s9;s10;s13;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s17;s18;s19;s20;/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;5.1654,3.1219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.5111,4.0602,0;5.8052,2.3533,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;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;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI11935

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11935.sdf

Formula	C₁₃H₁₅O₈
MW	299.26
InChIKey	XSSDYIMYZONMBL-IBSQVZFPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	-1.4365
PSA	136.68
MR	67.5465
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.39509
PM7_Total_Energy_ev	-4163.11312
PM7_Electronic_Energy_ev	-27209.84375
PM7_Dipole_Debye	24.75335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.085
PM7_LUMO_Energy_ev	2.636
PM7_COSMO_Area_square_ang	295.65
PM7_COSMO_Volue_cubic_ang	329.79
PM7_Electron_Affinity_ev	-2.636
PM7_Ionization_Energy_ev	5.085
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-1.2245
PM7_Electronigativity_ev	1.2245
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	0.1941976751716099
OPENEYE_Name	4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoate
SMILES	c1cc(ccc1C(=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/fC13H15O8/q-1
InChI_3D	1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,5,6,11,9,8,10,7,12,20,18,17,19,14,15,21,16/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s11;s7;d7;s11s12;s8;s9;s10;s13;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s17;s18;s19;s20;/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;5.1654,3.1219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.5111,4.0602,0;5.8052,2.3533,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;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;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI11935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11935.sdf