CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2515 (632)

Formula C₂₂H₂₆O₁₁

MW 466.44

InChIKey GLACGTLACKLUJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.16

logP -1.2312

PSA 175.37

MR 108.816

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.55828

PM7_Total_Energy_ev -6300.01667

PM7_Electronic_Energy_ev -57956.40774

PM7_Dipole_Debye 2.70023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 395.14

PM7_COSMO_Volue_cubic_ang 522.66

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 2.836336231884058

OPENEYE_Name [(1~{S},4~{a}~{R},5~{S},7~{a}~{S})-5-hydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCC2=CC(C3C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2

InChI_3D 1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,9,8,22,21,5,10,6,12,13,18,14,16,15,17,11,19,20,31,26,27,29,28,30,23,24,32,25,33/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s5;s7;s8s12;s10s12;;s15;s15;s16;s14;s17;s10;s18;d11;s9s19;s18s20;s6;s13;s15;s16;s17;s22;s11s21;s19s20;s1;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:5.5776,-4.5847,0;3.9275,-5.1208,0;5.8882,-5.5407,0;4.2381,-6.0768,0;4.5988,-4.3796,0;5.22,-6.2916,0;.868,.5079,0;3.2858,-.5036,0;;2.6938,-1.3184,0;4.2899,-3.4285,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;-1.7408,-4.1578,0;-2.3893,-3.3965,0;-.7563,-3.9826,0;-2.0497,-2.4504,0;.868,-1.5037,0;-.4167,-3.0365,0;3.0028,-2.2695,0;-2.0645,-.7005,0;4.959,-2.6854,0;0,-1.0058,0;-1.0617,-2.2656,0;5.529,-7.2427,0;2.2871,1.2246,0;-1.1365,-5.8002,0;-3.5055,-4.7443,0;.9682,-4.2804,0;-2.0729,.2995,0;3.3117,-3.2205,0;.2256,-2.2701,0;5.9117,-4.2127,0;3.4386,-5.0161,0;6.3776,-5.6433,0;3.9024,-6.4473,0;.868,1.0079,0;3.7858,-.5036,0;-.4337,.2487,0;1.3023,-.2487,0;3.1268,.561,0;1.7873,-1.5045,0;-2.1725,-4.4102,0;-2.8237,-3.1489,0;-.755,-4.4826,0;-2.5427,-2.3668,0;1.1887,-1.8873,0;.0169,-3.2854,0;3.4783,-2.115,0;2.5272,-2.424,0;-2.5645,-.7047,0;-1.5645,-.6963,0;6.018,-7.3467,0;2.5811,1.6291,0;-1.4565,-6.1843,0;-3.9985,-4.6607,0;1.1409,-4.7497,0;-2.508,.5458,0;

Duplicates ChEBI2515

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2515.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2515.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2515.sdf

Formula	C₂₂H₂₆O₁₁
MW	466.44
InChIKey	GLACGTLACKLUJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.16
logP	-1.2312
PSA	175.37
MR	108.816
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.55828
PM7_Total_Energy_ev	-6300.01667
PM7_Electronic_Energy_ev	-57956.40774
PM7_Dipole_Debye	2.70023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	395.14
PM7_COSMO_Volue_cubic_ang	522.66
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	2.836336231884058
OPENEYE_Name	[(1~{S},4~{a}~{R},5~{S},7~{a}~{S})-5-hydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCC2=CC(C3C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
InChI_3D	1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,9,8,22,21,5,10,6,12,13,18,14,16,15,17,11,19,20,31,26,27,29,28,30,23,24,32,25,33/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s5;s7;s8s12;s10s12;;s15;s15;s16;s14;s17;s10;s18;d11;s9s19;s18s20;s6;s13;s15;s16;s17;s22;s11s21;s19s20;s1;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:5.5776,-4.5847,0;3.9275,-5.1208,0;5.8882,-5.5407,0;4.2381,-6.0768,0;4.5988,-4.3796,0;5.22,-6.2916,0;.868,.5079,0;3.2858,-.5036,0;;2.6938,-1.3184,0;4.2899,-3.4285,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;-1.7408,-4.1578,0;-2.3893,-3.3965,0;-.7563,-3.9826,0;-2.0497,-2.4504,0;.868,-1.5037,0;-.4167,-3.0365,0;3.0028,-2.2695,0;-2.0645,-.7005,0;4.959,-2.6854,0;0,-1.0058,0;-1.0617,-2.2656,0;5.529,-7.2427,0;2.2871,1.2246,0;-1.1365,-5.8002,0;-3.5055,-4.7443,0;.9682,-4.2804,0;-2.0729,.2995,0;3.3117,-3.2205,0;.2256,-2.2701,0;5.9117,-4.2127,0;3.4386,-5.0161,0;6.3776,-5.6433,0;3.9024,-6.4473,0;.868,1.0079,0;3.7858,-.5036,0;-.4337,.2487,0;1.3023,-.2487,0;3.1268,.561,0;1.7873,-1.5045,0;-2.1725,-4.4102,0;-2.8237,-3.1489,0;-.755,-4.4826,0;-2.5427,-2.3668,0;1.1887,-1.8873,0;.0169,-3.2854,0;3.4783,-2.115,0;2.5272,-2.424,0;-2.5645,-.7047,0;-1.5645,-.6963,0;6.018,-7.3467,0;2.5811,1.6291,0;-1.4565,-6.1843,0;-3.9985,-4.6607,0;1.1409,-4.7497,0;-2.508,.5458,0;
Duplicates	ChEBI2515
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2515.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2515.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2515.sdf