CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109620_s0 (10346)

Formula C₂₃H₃₀O₁₁

MW 482.48

InChIKey YSPQYZZRCWDCFH-MCGURSJENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.75

logP 0.2424

PSA 191.05

MR 115.177

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.57669

PM7_Total_Energy_ev -6478.57332

PM7_Electronic_Energy_ev -60279.78806

PM7_Dipole_Debye 5.10802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 442.96

PM7_COSMO_Volue_cubic_ang 555.55

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.470043005152944

OPENEYE_Name (1~{S},3~{S},4~{S},5~{R},6~{R},7~{R})-1-[(3~{S},5~{R})-3,5-dimethyl-6-phenyl-hexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

SMILES c1ccc(cc1)CC(C)CC(C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)O)O

Canonical_SMILES C[C@H](C[C@H](Cc1ccccc1)C)CC[C@]12O[C@H](C(=O)O)[C@@]([C@](O1)([C@@H]([C@H]2O)O)C(=O)O)(O)C(=O)O

InChI 1/C23H30O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-7,12-13,15-17,24-25,32H,8-11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/f/h26,28,30H

InChI_3D 1S/C23H30O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-7,12-13,15-17,24-25,32H,8-11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t12-,13+,15+,16+,17+,21-,22+,23-/m0/s1

AuxInfo 1/1/N:17,16,1,2,3,4,5,20,19,21,18,23,22,6,12,11,10,7,9,8,15,14,13,33,32,24,29,26,31,25,30,34,27,28/E:(4,5)(6,7)(26,27)(28,29)(30,31)/F:17,16,1,2,3,4,5,20,19,21,18,23,22,6,12,11,10,7,9,8,15,14,13,33,32,29,24,31,26,30,25,34,27,28/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;s11;s8s11;s9s10s13;s12;;;s6;s15;s19;;s16s18s21;s17s20s21;d7;d8;d9;s10s15;s13s15;s7;s8;s9;s11;s12;s14;s1;s2;s3;s4;s5;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s29;s30;s31;s32;s33;s34;/rC:-3.3098,-10.4582,0;-2.3653,-10.1296,0;-4.0704,-9.8089,0;-2.1795,-9.1418,0;-3.8846,-8.821,0;-2.9382,-8.4824,0;.7654,-.6435,0;-1.8237,2.5925,0;-.6727,1.8566,0;;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;-1.5857,-6.7018,0;-3.1816,-4.3665,0;-2.7533,-7.4997,0;-1.8291,-2.5858,0;-2.0139,-3.5686,0;-2.3836,-5.5341,0;-2.5685,-6.5169,0;-2.1988,-4.5514,0;1.7055,-.3024,0;-1.0629,3.2415,0;-1.6121,2.1995,0;-.5,-.866,0;-.9053,-.0567,0;.5909,-1.6281,0;-2.7661,2.9267,0;.0939,2.4986,0;-4.1881,.3031,0;-2.7024,-1.4646,0;1.1456,1.4671,0;-3.4022,-10.9496,0;-1.9864,-10.4559,0;-4.5419,-9.9753,0;-1.7072,-8.9775,0;-4.2649,-8.4964,0;.3836,.3207,0;-2.5702,.9954,0;-2.9514,-.4321,0;-1.4933,-6.2104,0;-1.6781,-7.1931,0;-1.0943,-6.7942,0;-3.274,-4.8579,0;-3.0891,-3.8751,0;-3.6729,-4.2741,0;-2.2619,-7.5921,0;-3.2447,-7.4073,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-1.5226,-3.661,0;-2.5053,-3.4762,0;-2.875,-5.4417,0;-1.8923,-5.6266,0;-3.0599,-6.4245,0;-1.7074,-4.6438,0;.9736,-1.9499,0;-2.857,3.4184,0;.0075,2.9911,0;-4.4876,.7035,0;-3.1837,-1.5999,0;1.2333,1.9593,0;

Duplicates CHEMBL109620_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109620_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109620_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109620_s0.sdf

Formula	C₂₃H₃₀O₁₁
MW	482.48
InChIKey	YSPQYZZRCWDCFH-MCGURSJENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.75
logP	0.2424
PSA	191.05
MR	115.177
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.57669
PM7_Total_Energy_ev	-6478.57332
PM7_Electronic_Energy_ev	-60279.78806
PM7_Dipole_Debye	5.10802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	442.96
PM7_COSMO_Volue_cubic_ang	555.55
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.470043005152944
OPENEYE_Name	(1~{S},3~{S},4~{S},5~{R},6~{R},7~{R})-1-[(3~{S},5~{R})-3,5-dimethyl-6-phenyl-hexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILES	c1ccc(cc1)CC(C)CC(C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)O)O
Canonical_SMILES	C[C@H](C[C@H](Cc1ccccc1)C)CC[C@]12O[C@H](C(=O)O)[C@@]([C@](O1)([C@@H]([C@H]2O)O)C(=O)O)(O)C(=O)O
InChI	1/C23H30O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-7,12-13,15-17,24-25,32H,8-11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/f/h26,28,30H
InChI_3D	1S/C23H30O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-7,12-13,15-17,24-25,32H,8-11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t12-,13+,15+,16+,17+,21-,22+,23-/m0/s1
AuxInfo	1/1/N:17,16,1,2,3,4,5,20,19,21,18,23,22,6,12,11,10,7,9,8,15,14,13,33,32,24,29,26,31,25,30,34,27,28/E:(4,5)(6,7)(26,27)(28,29)(30,31)/F:17,16,1,2,3,4,5,20,19,21,18,23,22,6,12,11,10,7,9,8,15,14,13,33,32,29,24,31,26,30,25,34,27,28/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;s11;s8s11;s9s10s13;s12;;;s6;s15;s19;;s16s18s21;s17s20s21;d7;d8;d9;s10s15;s13s15;s7;s8;s9;s11;s12;s14;s1;s2;s3;s4;s5;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s29;s30;s31;s32;s33;s34;/rC:-3.3098,-10.4582,0;-2.3653,-10.1296,0;-4.0704,-9.8089,0;-2.1795,-9.1418,0;-3.8846,-8.821,0;-2.9382,-8.4824,0;.7654,-.6435,0;-1.8237,2.5925,0;-.6727,1.8566,0;;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;-1.5857,-6.7018,0;-3.1816,-4.3665,0;-2.7533,-7.4997,0;-1.8291,-2.5858,0;-2.0139,-3.5686,0;-2.3836,-5.5341,0;-2.5685,-6.5169,0;-2.1988,-4.5514,0;1.7055,-.3024,0;-1.0629,3.2415,0;-1.6121,2.1995,0;-.5,-.866,0;-.9053,-.0567,0;.5909,-1.6281,0;-2.7661,2.9267,0;.0939,2.4986,0;-4.1881,.3031,0;-2.7024,-1.4646,0;1.1456,1.4671,0;-3.4022,-10.9496,0;-1.9864,-10.4559,0;-4.5419,-9.9753,0;-1.7072,-8.9775,0;-4.2649,-8.4964,0;.3836,.3207,0;-2.5702,.9954,0;-2.9514,-.4321,0;-1.4933,-6.2104,0;-1.6781,-7.1931,0;-1.0943,-6.7942,0;-3.274,-4.8579,0;-3.0891,-3.8751,0;-3.6729,-4.2741,0;-2.2619,-7.5921,0;-3.2447,-7.4073,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-1.5226,-3.661,0;-2.5053,-3.4762,0;-2.875,-5.4417,0;-1.8923,-5.6266,0;-3.0599,-6.4245,0;-1.7074,-4.6438,0;.9736,-1.9499,0;-2.857,3.4184,0;.0075,2.9911,0;-4.4876,.7035,0;-3.1837,-1.5999,0;1.2333,1.9593,0;
Duplicates	CHEMBL109620_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109620_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109620_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109620_s0.sdf