CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190405 (2532623)

Formula C₂₄H₂₈O₉

MW 460.48

InChIKey QBPMPLHUEGJQCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 0.9202

PSA 128.59

MR 112.091

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.15025

PM7_Total_Energy_ev -5983.12385

PM7_Electronic_Energy_ev -58697.92815

PM7_Dipole_Debye 7.65472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 387.67

PM7_COSMO_Volue_cubic_ang 521.27

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 2.5459858438398584

OPENEYE_Name [(1~{S},2~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 2-(4-methoxyphenyl)acetate

SMILES c1cc(ccc1CC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)O[C@@]12C(=O)OC[C@@]2(C)[C@@]2([C@@]3(C[C@H]1OC(=O)[C@@H]3O)[C@@H](CC2)C)O

InChI 1/C24H28O9/c1-13-8-9-23(29)21(2)12-31-20(28)24(21,16-11-22(13,23)18(26)19(27)32-16)33-17(25)10-14-4-6-15(30-3)7-5-14/h4-7,13,16,18,26,29H,8-12H2,1-3H3

InChI_3D 1S/C24H28O9/c1-13-8-9-23(29)21(2)12-31-20(28)24(21,16-11-22(13,23)18(26)19(27)32-16)33-17(25)10-14-4-6-15(30-3)7-5-14/h4-7,13,16,18,26,29H,8-12H2,1-3H3/t13-,16-,18+,21+,22+,23+,24-/m1/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,10,11,24,12,13,15,5,6,16,9,14,7,8,19,18,20,17,27,30,25,26,31,32,28,29,33/E:(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;;s7;s10;s12;s8s16;s12s14s15;s13s17;s11s18s19;s15;s19;;s5s9;d7;d8;d9;s8s13;s7s16;s14;s20;s6s23;s9s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.257,-2.1783,0;-.0475,-3.8433,0;0,-2,0;2.6532,-7.0347,0;1.675,-6.8268,0;2.5886,-4.431,0;-.2167,-5.4524,0;2.9763,-1.4836,0;3.1532,-6.1687,0;1.7796,-3.8433,0;.866,-4.25,0;2.4841,-5.4256,0;.7615,-5.2445,0;1.5705,-5.8323,0;4.569,-7.1973,0;1.675,-4.8378,0;-.866,3.5104,0;0,-1,0;1.2957,-1.9027,0;-.2554,-2.8651,0;-.866,-2.5,0;-.7167,-4.5864,0;2.4989,-3.1486,0;3.671,-2.203,0;.055,-6.7073,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4987,-7.5103,0;3.11,-7.2381,0;1.175,-6.8268,0;1.6228,-7.3241,0;3.0692,-4.5689,0;2.8078,-3.9817,0;-.6734,-5.6558,0;-.0621,-5.928,0;2.629,-1.124,0;3.4878,-5.7971,0;1.5,-3.4287,0;4.2751,-7.6018,0;4.8629,-6.7928,0;4.9735,-7.4912,0;1.8784,-5.2946,0;1.4717,-4.381,0;2.1318,-4.6344,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;3.5332,-2.6836,0;.055,-7.2073,0;

Duplicates CHEMBL5190405

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190405.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190405.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190405.sdf

Formula	C₂₄H₂₈O₉
MW	460.48
InChIKey	QBPMPLHUEGJQCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	0.9202
PSA	128.59
MR	112.091
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.15025
PM7_Total_Energy_ev	-5983.12385
PM7_Electronic_Energy_ev	-58697.92815
PM7_Dipole_Debye	7.65472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	387.67
PM7_COSMO_Volue_cubic_ang	521.27
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	2.5459858438398584
OPENEYE_Name	[(1~{S},2~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 2-(4-methoxyphenyl)acetate
SMILES	c1cc(ccc1CC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)O[C@@]12C(=O)OC[C@@]2(C)[C@@]2([C@@]3(C[C@H]1OC(=O)[C@@H]3O)[C@@H](CC2)C)O
InChI	1/C24H28O9/c1-13-8-9-23(29)21(2)12-31-20(28)24(21,16-11-22(13,23)18(26)19(27)32-16)33-17(25)10-14-4-6-15(30-3)7-5-14/h4-7,13,16,18,26,29H,8-12H2,1-3H3
InChI_3D	1S/C24H28O9/c1-13-8-9-23(29)21(2)12-31-20(28)24(21,16-11-22(13,23)18(26)19(27)32-16)33-17(25)10-14-4-6-15(30-3)7-5-14/h4-7,13,16,18,26,29H,8-12H2,1-3H3/t13-,16-,18+,21+,22+,23+,24-/m1/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,10,11,24,12,13,15,5,6,16,9,14,7,8,19,18,20,17,27,30,25,26,31,32,28,29,33/E:(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;;s7;s10;s12;s8s16;s12s14s15;s13s17;s11s18s19;s15;s19;;s5s9;d7;d8;d9;s8s13;s7s16;s14;s20;s6s23;s9s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.257,-2.1783,0;-.0475,-3.8433,0;0,-2,0;2.6532,-7.0347,0;1.675,-6.8268,0;2.5886,-4.431,0;-.2167,-5.4524,0;2.9763,-1.4836,0;3.1532,-6.1687,0;1.7796,-3.8433,0;.866,-4.25,0;2.4841,-5.4256,0;.7615,-5.2445,0;1.5705,-5.8323,0;4.569,-7.1973,0;1.675,-4.8378,0;-.866,3.5104,0;0,-1,0;1.2957,-1.9027,0;-.2554,-2.8651,0;-.866,-2.5,0;-.7167,-4.5864,0;2.4989,-3.1486,0;3.671,-2.203,0;.055,-6.7073,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4987,-7.5103,0;3.11,-7.2381,0;1.175,-6.8268,0;1.6228,-7.3241,0;3.0692,-4.5689,0;2.8078,-3.9817,0;-.6734,-5.6558,0;-.0621,-5.928,0;2.629,-1.124,0;3.4878,-5.7971,0;1.5,-3.4287,0;4.2751,-7.6018,0;4.8629,-6.7928,0;4.9735,-7.4912,0;1.8784,-5.2946,0;1.4717,-4.381,0;2.1318,-4.6344,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;3.5332,-2.6836,0;.055,-7.2073,0;
Duplicates	CHEMBL5190405
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190405.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190405.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190405.sdf