CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47892 (13857)

Formula C₁₅H₁₇O₈

MW 325.29

InChIKey LJFYQZQUAULRDF-CYFQHEGNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

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 0.13

logP -1.0369

PSA 136.68

MR 77.257

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.33508

PM7_Total_Energy_ev -4435.23068

PM7_Electronic_Energy_ev -30328.54901

PM7_Dipole_Debye 24.54836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.902

PM7_LUMO_Energy_ev 2.535

PM7_COSMO_Area_square_ang 326.33

PM7_COSMO_Volue_cubic_ang 365.62

PM7_Electron_Affinity_ev -2.535

PM7_Ionization_Energy_ev 4.902

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -1.1835

PM7_Electronigativity_ev 1.1835

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 0.1883383420734167

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

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

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

InChI 1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/fC15H17O8/q-1

InChI_3D 1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1

AuxInfo 1/1/N:1,2,7,3,4,8,15,5,6,13,9,11,10,12,14,22,16,17,20,19,21,23,18/E:(1,2)(4,5)(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;s13;s9;d9;s13s14;s10;s11;s12;s15;s6s14;s1;s2;s3;s4;s7;s8;s10;s11;s12;s13;s14;s15;s15;s19;s20;s21;s22;/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;5.5111,4.0602,0;6.4966,4.23,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;6.8423,5.1684,0;7.1364,3.4614,0;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;5.4853,2.7376,0;5.1912,4.4445,0;-.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 ChEBI47892;ChEBI47893;ChEBI79066

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47892.sdf

Formula	C₁₅H₁₇O₈
MW	325.29
InChIKey	LJFYQZQUAULRDF-CYFQHEGNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
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	0.13
logP	-1.0369
PSA	136.68
MR	77.257
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.33508
PM7_Total_Energy_ev	-4435.23068
PM7_Electronic_Energy_ev	-30328.54901
PM7_Dipole_Debye	24.54836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.902
PM7_LUMO_Energy_ev	2.535
PM7_COSMO_Area_square_ang	326.33
PM7_COSMO_Volue_cubic_ang	365.62
PM7_Electron_Affinity_ev	-2.535
PM7_Ionization_Energy_ev	4.902
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-1.1835
PM7_Electronigativity_ev	1.1835
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	0.1883383420734167
OPENEYE_Name	(~{Z})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/fC15H17O8/q-1
InChI_3D	1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1
AuxInfo	1/1/N:1,2,7,3,4,8,15,5,6,13,9,11,10,12,14,22,16,17,20,19,21,23,18/E:(1,2)(4,5)(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;s13;s9;d9;s13s14;s10;s11;s12;s15;s6s14;s1;s2;s3;s4;s7;s8;s10;s11;s12;s13;s14;s15;s15;s19;s20;s21;s22;/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;5.5111,4.0602,0;6.4966,4.23,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;6.8423,5.1684,0;7.1364,3.4614,0;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;5.4853,2.7376,0;5.1912,4.4445,0;-.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	ChEBI47892;ChEBI47893;ChEBI79066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47892.sdf