CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193882_s0 (107209)

Formula C₁₃H₁₆O₁₀

MW 332.26

InChIKey WMYZHISPRKXOOF-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 11

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 -2.69

logP -2.2383

PSA 177.14

MR 71.4817

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.8599

PM7_Total_Energy_ev -4765.08605

PM7_Electronic_Energy_ev -32378.34166

PM7_Dipole_Debye 1.71325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 314.74

PM7_COSMO_Volue_cubic_ang 352.23

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 3.156463560334528

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

SMILES c1c(cc(c(c1O)O)O)C(=O)OCC2(C(C(C(CO2)O)O)O)O

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

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

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

AuxInfo 1/0/N:1,2,8,13,3,4,5,9,6,10,11,7,12,16,17,19,18,20,21,14,22,23,15/E:(1,2)(6,7)(14,15)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s9;s10;s11;s12;d7;s8s12;s4;s5;s6;s9;s10;s11;s12;s7s13;s1;s2;s8;s8;s9;s10;s11;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:.8821,6.5568,0;2.5102,5.957,0;1.5242,5.79,0;1.2297,7.5,0;2.8577,6.9002,0;2.2192,7.6765,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;.193,4.6819,0;0,2.0104,0;.5876,8.2667,0;3.8437,7.067,0;2.5649,8.6148,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;1.8182,4.0831,0;.3895,6.4712,0;2.8295,5.5722,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0033,3.3177,0;1.9417,2.9719,0;.0951,8.1803,0;4.0179,7.5357,0;2.245,8.9991,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;

Duplicates ChEBI193882_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193882_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193882_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193882_s0.sdf

Formula	C₁₃H₁₆O₁₀
MW	332.26
InChIKey	WMYZHISPRKXOOF-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	11
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	-2.69
logP	-2.2383
PSA	177.14
MR	71.4817
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.8599
PM7_Total_Energy_ev	-4765.08605
PM7_Electronic_Energy_ev	-32378.34166
PM7_Dipole_Debye	1.71325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	314.74
PM7_COSMO_Volue_cubic_ang	352.23
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	3.156463560334528
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OCC2(C(C(C(CO2)O)O)O)O
Canonical_SMILES	O[C@@H]1CO[C@@]([C@H]([C@@H]1O)O)(O)COC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C13H16O10/c14-6-1-5(2-7(15)9(6)17)12(20)22-4-13(21)11(19)10(18)8(16)3-23-13/h1-2,8,10-11,14-19,21H,3-4H2
InChI_3D	1S/C13H16O10/c14-6-1-5(2-7(15)9(6)17)12(20)22-4-13(21)11(19)10(18)8(16)3-23-13/h1-2,8,10-11,14-19,21H,3-4H2/t8-,10-,11+,13+/m1/s1
AuxInfo	1/0/N:1,2,8,13,3,4,5,9,6,10,11,7,12,16,17,19,18,20,21,14,22,23,15/E:(1,2)(6,7)(14,15)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s9;s10;s11;s12;d7;s8s12;s4;s5;s6;s9;s10;s11;s12;s7s13;s1;s2;s8;s8;s9;s10;s11;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:.8821,6.5568,0;2.5102,5.957,0;1.5242,5.79,0;1.2297,7.5,0;2.8577,6.9002,0;2.2192,7.6765,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;.193,4.6819,0;0,2.0104,0;.5876,8.2667,0;3.8437,7.067,0;2.5649,8.6148,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;1.8182,4.0831,0;.3895,6.4712,0;2.8295,5.5722,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0033,3.3177,0;1.9417,2.9719,0;.0951,8.1803,0;4.0179,7.5357,0;2.245,8.9991,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;
Duplicates	ChEBI193882_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193882_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193882_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193882_s0.sdf