CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189118 (103365)

Formula C₁₄H₁₈O₉

MW 330.29

InChIKey ARYSAKCPIBLSDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.9

logP -1.5209

PSA 156.91

MR 74.8277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.65893

PM7_Total_Energy_ev -4620.14941

PM7_Electronic_Energy_ev -32366.79267

PM7_Dipole_Debye 7.84658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 320.76

PM7_COSMO_Volue_cubic_ang 360.73

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 2.6843120466465797

OPENEYE_Name 1-[2,6-dihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]ethanone

SMILES c1c(cc(c(c1O)C(=O)C)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H18O9/c1-5(16)10-7(17)2-6(3-8(10)18)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3

InChI_3D 1S/C14H18O9/c1-5(16)10-7(17)2-6(3-8(10)18)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3/t9-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:13,1,2,14,7,4,5,6,11,3,9,8,10,12,22,15,17,18,20,19,21,23,16/E:(2,3)(7,8)(17,18)/rA:41cCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s8;s8;s9;s10;s7;s11;d7;s11s12;s5;s6;s8;s9;s10;s14;s4s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:2.5458,3.5487,0;2.8429,1.8392,0;4.1748,2.9511,0;2.1987,2.6108,0;3.5305,3.7227,0;3.8342,2.0054,0;5.1595,3.1252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8026,2.3595,0;-1.4725,3.1448,0;5.5011,4.0651,0;0,2.0104,0;3.8735,4.6621,0;4.4751,1.2378,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;2.2253,3.9325,0;2.6694,1.3703,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.4198,2.0379,0;6.1855,2.6811,0;6.1242,1.9766,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5525,5.0454,0;4.3029,.7684,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI189118

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189118.sdf

Formula	C₁₄H₁₈O₉
MW	330.29
InChIKey	ARYSAKCPIBLSDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.9
logP	-1.5209
PSA	156.91
MR	74.8277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.65893
PM7_Total_Energy_ev	-4620.14941
PM7_Electronic_Energy_ev	-32366.79267
PM7_Dipole_Debye	7.84658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	320.76
PM7_COSMO_Volue_cubic_ang	360.73
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	2.6843120466465797
OPENEYE_Name	1-[2,6-dihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]ethanone
SMILES	c1c(cc(c(c1O)C(=O)C)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H18O9/c1-5(16)10-7(17)2-6(3-8(10)18)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3
InChI_3D	1S/C14H18O9/c1-5(16)10-7(17)2-6(3-8(10)18)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3/t9-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:13,1,2,14,7,4,5,6,11,3,9,8,10,12,22,15,17,18,20,19,21,23,16/E:(2,3)(7,8)(17,18)/rA:41cCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s8;s8;s9;s10;s7;s11;d7;s11s12;s5;s6;s8;s9;s10;s14;s4s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:2.5458,3.5487,0;2.8429,1.8392,0;4.1748,2.9511,0;2.1987,2.6108,0;3.5305,3.7227,0;3.8342,2.0054,0;5.1595,3.1252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8026,2.3595,0;-1.4725,3.1448,0;5.5011,4.0651,0;0,2.0104,0;3.8735,4.6621,0;4.4751,1.2378,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;2.2253,3.9325,0;2.6694,1.3703,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.4198,2.0379,0;6.1855,2.6811,0;6.1242,1.9766,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5525,5.0454,0;4.3029,.7684,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI189118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189118.sdf