CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191554_s0 (105344)

Formula C₁₃H₁₆O₁₀

MW 332.26

InChIKey VGGLWNMXAJJMPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.79

logP -2.2383

PSA 177.14

MR 71.4817

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.88121

PM7_Total_Energy_ev -4765.08645

PM7_Electronic_Energy_ev -31854.89787

PM7_Dipole_Debye 5.76551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 320.28

PM7_COSMO_Volue_cubic_ang 350.97

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.961645041125283

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(O2)O)(CO)O)O

Canonical_SMILES OC[C@@]1(O)[C@H](O)O[C@@H]([C@H]1O)COC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C13H16O10/c14-4-13(21)10(18)8(23-12(13)20)3-22-11(19)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-18,20-21H,3-4H2

InChI_3D 1S/C13H16O10/c14-4-13(21)10(18)8(23-12(13)20)3-22-11(19)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-18,20-21H,3-4H2/t8-,10-,12-,13+/m1/s1

AuxInfo 1/0/N:1,2,12,13,3,4,5,9,6,8,7,10,11,22,16,17,18,19,14,20,21,23,15/E:(1,2)(6,7)(15,16)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;;s8s10;s9;s11;d7;s9s10;s4;s5;s6;s8;s10;s11;s13;s7s12;s1;s2;s8;s9;s10;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:-4.1861,4.191,0;-2.6848,5.0606,0;-3.1861,4.1953,0;-4.69,5.0608,0;-3.1887,5.9304,0;-4.1938,5.9349,0;-2.6849,3.33,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.1837,2.4661,0;2.7127,-.3666,0;-3.1837,2.4633,0;.5008,1.5426,0;-5.69,5.0564,0;-2.6873,6.7957,0;-4.695,6.8002,0;.1814,-1.7406,0;1.8142,1.8173,0;.8962,-.9944,0;3.6905,-.5761,0;-1.6849,3.3314,0;-4.4349,3.7572,0;-2.1848,5.0606,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;2.8174,.1223,0;2.6079,-.8555,0;-5.9381,4.6223,0;-2.9367,7.2291,0;-5.195,6.7995,0;-.2234,-2.0341,0;1.5647,2.2506,0;1.3004,-1.2887,0;4.0256,-.2051,0;

Duplicates ChEBI191554_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191554_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191554_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191554_s0.sdf

Formula	C₁₃H₁₆O₁₀
MW	332.26
InChIKey	VGGLWNMXAJJMPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.79
logP	-2.2383
PSA	177.14
MR	71.4817
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.88121
PM7_Total_Energy_ev	-4765.08645
PM7_Electronic_Energy_ev	-31854.89787
PM7_Dipole_Debye	5.76551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	320.28
PM7_COSMO_Volue_cubic_ang	350.97
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.961645041125283
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(O2)O)(CO)O)O
Canonical_SMILES	OC[C@@]1(O)[C@H](O)O[C@@H]([C@H]1O)COC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C13H16O10/c14-4-13(21)10(18)8(23-12(13)20)3-22-11(19)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-18,20-21H,3-4H2
InChI_3D	1S/C13H16O10/c14-4-13(21)10(18)8(23-12(13)20)3-22-11(19)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-18,20-21H,3-4H2/t8-,10-,12-,13+/m1/s1
AuxInfo	1/0/N:1,2,12,13,3,4,5,9,6,8,7,10,11,22,16,17,18,19,14,20,21,23,15/E:(1,2)(6,7)(15,16)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;;s8s10;s9;s11;d7;s9s10;s4;s5;s6;s8;s10;s11;s13;s7s12;s1;s2;s8;s9;s10;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:-4.1861,4.191,0;-2.6848,5.0606,0;-3.1861,4.1953,0;-4.69,5.0608,0;-3.1887,5.9304,0;-4.1938,5.9349,0;-2.6849,3.33,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.1837,2.4661,0;2.7127,-.3666,0;-3.1837,2.4633,0;.5008,1.5426,0;-5.69,5.0564,0;-2.6873,6.7957,0;-4.695,6.8002,0;.1814,-1.7406,0;1.8142,1.8173,0;.8962,-.9944,0;3.6905,-.5761,0;-1.6849,3.3314,0;-4.4349,3.7572,0;-2.1848,5.0606,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;2.8174,.1223,0;2.6079,-.8555,0;-5.9381,4.6223,0;-2.9367,7.2291,0;-5.195,6.7995,0;-.2234,-2.0341,0;1.5647,2.2506,0;1.3004,-1.2887,0;4.0256,-.2051,0;
Duplicates	ChEBI191554_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191554_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191554_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191554_s0.sdf