CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102089 (2254)

Formula C₂₉H₃₈O₆

MW 482.62

InChIKey MBPUOLFYONBOEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.94

logP 6.0877

PSA 82.06

MR 136.373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.37257

PM7_Total_Energy_ev -5847.17982

PM7_Electronic_Energy_ev -57213.87393

PM7_Dipole_Debye 4.10241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 497.02

PM7_COSMO_Volue_cubic_ang 619.93

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 2.9805692625775326

OPENEYE_Name [(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl dodecanoate

SMILES c1ccc(cc1)COc2cccc3c2C(=O)OC3(CO)COC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@]1(CO)OC(=O)c2c1cccc2OCc1ccccc1

InChI 1/C29H38O6/c1-2-3-4-5-6-7-8-9-13-19-26(31)34-22-29(21-30)24-17-14-18-25(27(24)28(32)35-29)33-20-23-15-11-10-12-16-23/h10-12,14-18,30H,2-9,13,19-22H2,1H3

InChI_3D 1S/C29H38O6/c1-2-3-4-5-6-7-8-9-13-19-26(31)34-22-29(21-30)24-17-14-18-25(27(24)28(32)35-29)33-20-23-15-11-10-12-16-23/h10-12,14-18,30H,2-9,13,19-22H2,1H3/t29-/m1/s1

AuxInfo 1/0/N:16,21,23,25,27,29,28,26,24,1,2,3,22,4,6,7,5,8,18,17,19,20,11,10,12,14,9,13,15,33,31,30,34,35,32/E:(11,12)(15,16)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s9;;s10;;s11;s14;s15;s15;s16;s18;s21;s22;s23;s24;s25;s26;s27s28;d13;d14;s13s15;s19;s12s17;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:-2.6068,-4.5069,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;;.868,.5079,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-.8652,-3.5027,0;.868,-1.5037,0;2.6938,-1.3184,0;5.2919,.811,0;2.6938,.311,0;14.818,6.3112,0;.0011,-3.0032,0;6.1579,1.3111,0;1.9822,1.9098,0;3.5598,.811,0;13.952,5.8112,0;7.0239,1.8111,0;13.086,5.3112,0;7.8899,2.3111,0;12.22,4.8112,0;8.7559,2.8111,0;11.354,4.3112,0;9.6219,3.3111,0;10.488,3.8111,0;3.0028,-2.2695,0;5.2919,-.189,0;3.2858,-.5036,0;1.5755,2.8233,0;.8674,-2.5037,0;4.4258,1.311,0;-3.04,-4.7567,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-.4337,.2487,0;.868,1.0079,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-.4327,-1.2564,0;15.068,5.8782,0;14.568,6.7442,0;15.251,6.5612,0;.2509,-3.4364,0;-.2486,-2.5701,0;6.4079,.8781,0;5.9079,1.7441,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;13.702,6.2442,0;14.202,5.3782,0;7.2739,1.3781,0;6.7739,2.2441,0;12.836,5.7442,0;13.336,4.8782,0;8.1399,1.8781,0;7.6399,2.7441,0;11.97,5.2442,0;12.47,4.3782,0;9.0059,2.3781,0;8.5059,3.2441,0;11.104,4.7442,0;11.604,3.8782,0;9.872,2.8781,0;9.3719,3.7441,0;10.238,4.2442,0;10.738,3.3781,0;1.0782,2.8757,0;

Duplicates CHEMBL102089

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102089.sdf

Formula	C₂₉H₃₈O₆
MW	482.62
InChIKey	MBPUOLFYONBOEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.94
logP	6.0877
PSA	82.06
MR	136.373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.37257
PM7_Total_Energy_ev	-5847.17982
PM7_Electronic_Energy_ev	-57213.87393
PM7_Dipole_Debye	4.10241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	497.02
PM7_COSMO_Volue_cubic_ang	619.93
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	2.9805692625775326
OPENEYE_Name	[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl dodecanoate
SMILES	c1ccc(cc1)COc2cccc3c2C(=O)OC3(CO)COC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@]1(CO)OC(=O)c2c1cccc2OCc1ccccc1
InChI	1/C29H38O6/c1-2-3-4-5-6-7-8-9-13-19-26(31)34-22-29(21-30)24-17-14-18-25(27(24)28(32)35-29)33-20-23-15-11-10-12-16-23/h10-12,14-18,30H,2-9,13,19-22H2,1H3
InChI_3D	1S/C29H38O6/c1-2-3-4-5-6-7-8-9-13-19-26(31)34-22-29(21-30)24-17-14-18-25(27(24)28(32)35-29)33-20-23-15-11-10-12-16-23/h10-12,14-18,30H,2-9,13,19-22H2,1H3/t29-/m1/s1
AuxInfo	1/0/N:16,21,23,25,27,29,28,26,24,1,2,3,22,4,6,7,5,8,18,17,19,20,11,10,12,14,9,13,15,33,31,30,34,35,32/E:(11,12)(15,16)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s9;;s10;;s11;s14;s15;s15;s16;s18;s21;s22;s23;s24;s25;s26;s27s28;d13;d14;s13s15;s19;s12s17;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:-2.6068,-4.5069,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;;.868,.5079,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-.8652,-3.5027,0;.868,-1.5037,0;2.6938,-1.3184,0;5.2919,.811,0;2.6938,.311,0;14.818,6.3112,0;.0011,-3.0032,0;6.1579,1.3111,0;1.9822,1.9098,0;3.5598,.811,0;13.952,5.8112,0;7.0239,1.8111,0;13.086,5.3112,0;7.8899,2.3111,0;12.22,4.8112,0;8.7559,2.8111,0;11.354,4.3112,0;9.6219,3.3111,0;10.488,3.8111,0;3.0028,-2.2695,0;5.2919,-.189,0;3.2858,-.5036,0;1.5755,2.8233,0;.8674,-2.5037,0;4.4258,1.311,0;-3.04,-4.7567,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-.4337,.2487,0;.868,1.0079,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-.4327,-1.2564,0;15.068,5.8782,0;14.568,6.7442,0;15.251,6.5612,0;.2509,-3.4364,0;-.2486,-2.5701,0;6.4079,.8781,0;5.9079,1.7441,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;13.702,6.2442,0;14.202,5.3782,0;7.2739,1.3781,0;6.7739,2.2441,0;12.836,5.7442,0;13.336,4.8782,0;8.1399,1.8781,0;7.6399,2.7441,0;11.97,5.2442,0;12.47,4.3782,0;9.0059,2.3781,0;8.5059,3.2441,0;11.104,4.7442,0;11.604,3.8782,0;9.872,2.8781,0;9.3719,3.7441,0;10.238,4.2442,0;10.738,3.3781,0;1.0782,2.8757,0;
Duplicates	CHEMBL102089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102089.sdf