CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102105 (2271)

Formula C₅₁H₆₀O₁₁

MW 849.03

InChIKey ZAWINGNWYACQFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 31

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 10.02

logP 9.6147

PSA 154.89

MR 235.899

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.48918

PM7_Total_Energy_ev -10322.30703

PM7_Electronic_Energy_ev -140105.05723

PM7_Dipole_Debye 2.66269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 723.13

PM7_COSMO_Volue_cubic_ang 1102.5

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 3.0061006272716613

OPENEYE_Name [(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 18-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-16-oxo-octadecanoate

SMILES c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)CCCCCCCCCCCCCCC(=O)OCC4(c5cccc(c5C(=O)O4)OCc6ccccc6)CO)CO

Canonical_SMILES OC[C@]1(CCC(=O)CCCCCCCCCCCCCCC(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1

InChI 1/C51H60O11/c52-35-50(41-26-19-28-43(46(41)48(56)61-50)58-33-38-21-13-11-14-22-38)32-31-40(54)25-17-9-7-5-3-1-2-4-6-8-10-18-30-45(55)60-37-51(36-53)42-27-20-29-44(47(42)49(57)62-51)59-34-39-23-15-12-16-24-39/h11-16,19-24,26-29,52-53H,1-10,17-18,25,30-37H2

InChI_3D 1S/C51H60O11/c52-35-50(41-26-19-28-43(46(41)48(56)61-50)58-33-38-21-13-11-14-22-38)32-31-40(54)25-17-9-7-5-3-1-2-4-6-8-10-18-30-45(55)60-37-51(36-53)42-27-20-29-44(47(42)49(57)62-51)59-34-39-23-15-12-16-24-39/h11-16,19-24,26-29,52-53H,1-10,17-18,25,30-37H2/t50-,51+/m0/s1

AuxInfo 1/0/N:50,51,48,49,46,47,44,45,42,43,1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,58,59,54,55,52,53,60,61,62,56,57/E:(13,14)(15,16)(21,22)(23,24)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;;;s9d17;s10d18;d11s12;d13s14;d15s17;d16s18;s17;s18;;;s19;s20;s21;s22;s27;s27;s28;s29s33;s29;s30;s30;s34;s35;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49s50;d25;d26;d27;d28;s25s29;s26s30;s37;s38;s23s31;s24s32;s28s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s58;s59;/rC:-2.6068,-4.5069,0;-23.446,3.925,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-23.0425,3.01,0;-22.86,4.7354,0;;-18.6877,6.0385,0;.868,.5079,0;-17.687,5.9391,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-22.0429,2.9043,0;-21.8604,4.6297,0;0,-1.0058,0;-19.279,5.2248,0;1.736,-1.0071,0;-17.8754,4.2032,0;1.736,0,0;-17.2834,5.0179,0;-.8652,-3.5027,0;-21.4468,3.7136,0;.868,-1.5037,0;-18.8695,4.3118,0;2.6938,-1.3184,0;-17.2836,3.3883,0;1.1688,3.7369,0;-13.7488,5.3062,0;2.6938,.311,0;-16.3257,4.7065,0;.0011,-3.0032,0;-20.4523,3.6084,0;1.5755,2.8233,0;.1743,3.8415,0;-12.7543,5.2016,0;1.9822,1.9098,0;3.5598,.811,0;-15.9615,6.4181,0;-15.3312,4.6018,0;-.8202,3.9462,0;-11.7598,5.097,0;-1.8147,4.0508,0;-10.7653,4.9923,0;-2.8092,4.1554,0;-9.7708,4.8877,0;-3.8037,4.26,0;-8.7763,4.7831,0;-4.7982,4.3646,0;-7.7818,4.6785,0;-5.7927,4.4693,0;-6.7873,4.5739,0;3.0028,-2.2695,0;-17.5928,2.4373,0;1.7567,4.5459,0;-14.1555,6.2198,0;3.2858,-.5036,0;-16.3257,3.6995,0;4.4258,1.311,0;-15.7534,7.3962,0;.8674,-2.5037,0;-19.4579,3.5032,0;-14.3367,4.4972,0;-3.04,-4.7567,0;-23.9432,3.9776,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-23.3373,2.6061,0;-23.0637,5.192,0;-.4337,.2487,0;-18.8924,6.4947,0;.868,1.0079,0;-17.393,6.3436,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-21.8412,2.4468,0;-21.5674,5.0348,0;-.4327,-1.2564,0;-19.7763,5.2765,0;.2509,-3.4364,0;-.2486,-2.5701,0;-20.5049,3.1111,0;-20.3997,4.1056,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-12.702,5.6988,0;-12.8066,4.7043,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-16.4506,6.5222,0;-15.4725,6.3141,0;-15.2789,5.0991,0;-15.3835,4.1046,0;-.8725,3.4489,0;-.7679,4.4434,0;-11.7075,5.5942,0;-11.8121,4.5997,0;-1.867,3.5535,0;-1.7624,4.548,0;-10.713,5.4896,0;-10.8176,4.4951,0;-2.8615,3.6581,0;-2.7569,4.6527,0;-9.7185,5.385,0;-9.8231,4.3905,0;-3.856,3.7628,0;-3.7514,4.7573,0;-8.724,5.2804,0;-8.8286,4.2858,0;-4.8505,3.8674,0;-4.7459,4.8619,0;-7.7295,5.1757,0;-7.8341,4.1812,0;-5.8451,3.972,0;-5.7404,4.9665,0;-6.735,5.0711,0;-6.8396,4.0766,0;4.4258,1.811,0;-16.1249,7.7309,0;

Duplicates CHEMBL102105

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102105.sdf

Formula	C₅₁H₆₀O₁₁
MW	849.03
InChIKey	ZAWINGNWYACQFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	31
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	10.02
logP	9.6147
PSA	154.89
MR	235.899
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.48918
PM7_Total_Energy_ev	-10322.30703
PM7_Electronic_Energy_ev	-140105.05723
PM7_Dipole_Debye	2.66269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	723.13
PM7_COSMO_Volue_cubic_ang	1102.5
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	3.0061006272716613
OPENEYE_Name	[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 18-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-16-oxo-octadecanoate
SMILES	c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)CCCCCCCCCCCCCCC(=O)OCC4(c5cccc(c5C(=O)O4)OCc6ccccc6)CO)CO
Canonical_SMILES	OC[C@]1(CCC(=O)CCCCCCCCCCCCCCC(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1
InChI	1/C51H60O11/c52-35-50(41-26-19-28-43(46(41)48(56)61-50)58-33-38-21-13-11-14-22-38)32-31-40(54)25-17-9-7-5-3-1-2-4-6-8-10-18-30-45(55)60-37-51(36-53)42-27-20-29-44(47(42)49(57)62-51)59-34-39-23-15-12-16-24-39/h11-16,19-24,26-29,52-53H,1-10,17-18,25,30-37H2
InChI_3D	1S/C51H60O11/c52-35-50(41-26-19-28-43(46(41)48(56)61-50)58-33-38-21-13-11-14-22-38)32-31-40(54)25-17-9-7-5-3-1-2-4-6-8-10-18-30-45(55)60-37-51(36-53)42-27-20-29-44(47(42)49(57)62-51)59-34-39-23-15-12-16-24-39/h11-16,19-24,26-29,52-53H,1-10,17-18,25,30-37H2/t50-,51+/m0/s1
AuxInfo	1/0/N:50,51,48,49,46,47,44,45,42,43,1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,58,59,54,55,52,53,60,61,62,56,57/E:(13,14)(15,16)(21,22)(23,24)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;;;s9d17;s10d18;d11s12;d13s14;d15s17;d16s18;s17;s18;;;s19;s20;s21;s22;s27;s27;s28;s29s33;s29;s30;s30;s34;s35;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49s50;d25;d26;d27;d28;s25s29;s26s30;s37;s38;s23s31;s24s32;s28s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s58;s59;/rC:-2.6068,-4.5069,0;-23.446,3.925,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-23.0425,3.01,0;-22.86,4.7354,0;;-18.6877,6.0385,0;.868,.5079,0;-17.687,5.9391,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-22.0429,2.9043,0;-21.8604,4.6297,0;0,-1.0058,0;-19.279,5.2248,0;1.736,-1.0071,0;-17.8754,4.2032,0;1.736,0,0;-17.2834,5.0179,0;-.8652,-3.5027,0;-21.4468,3.7136,0;.868,-1.5037,0;-18.8695,4.3118,0;2.6938,-1.3184,0;-17.2836,3.3883,0;1.1688,3.7369,0;-13.7488,5.3062,0;2.6938,.311,0;-16.3257,4.7065,0;.0011,-3.0032,0;-20.4523,3.6084,0;1.5755,2.8233,0;.1743,3.8415,0;-12.7543,5.2016,0;1.9822,1.9098,0;3.5598,.811,0;-15.9615,6.4181,0;-15.3312,4.6018,0;-.8202,3.9462,0;-11.7598,5.097,0;-1.8147,4.0508,0;-10.7653,4.9923,0;-2.8092,4.1554,0;-9.7708,4.8877,0;-3.8037,4.26,0;-8.7763,4.7831,0;-4.7982,4.3646,0;-7.7818,4.6785,0;-5.7927,4.4693,0;-6.7873,4.5739,0;3.0028,-2.2695,0;-17.5928,2.4373,0;1.7567,4.5459,0;-14.1555,6.2198,0;3.2858,-.5036,0;-16.3257,3.6995,0;4.4258,1.311,0;-15.7534,7.3962,0;.8674,-2.5037,0;-19.4579,3.5032,0;-14.3367,4.4972,0;-3.04,-4.7567,0;-23.9432,3.9776,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-23.3373,2.6061,0;-23.0637,5.192,0;-.4337,.2487,0;-18.8924,6.4947,0;.868,1.0079,0;-17.393,6.3436,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-21.8412,2.4468,0;-21.5674,5.0348,0;-.4327,-1.2564,0;-19.7763,5.2765,0;.2509,-3.4364,0;-.2486,-2.5701,0;-20.5049,3.1111,0;-20.3997,4.1056,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-12.702,5.6988,0;-12.8066,4.7043,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-16.4506,6.5222,0;-15.4725,6.3141,0;-15.2789,5.0991,0;-15.3835,4.1046,0;-.8725,3.4489,0;-.7679,4.4434,0;-11.7075,5.5942,0;-11.8121,4.5997,0;-1.867,3.5535,0;-1.7624,4.548,0;-10.713,5.4896,0;-10.8176,4.4951,0;-2.8615,3.6581,0;-2.7569,4.6527,0;-9.7185,5.385,0;-9.8231,4.3905,0;-3.856,3.7628,0;-3.7514,4.7573,0;-8.724,5.2804,0;-8.8286,4.2858,0;-4.8505,3.8674,0;-4.7459,4.8619,0;-7.7295,5.1757,0;-7.8341,4.1812,0;-5.8451,3.972,0;-5.7404,4.9665,0;-6.735,5.0711,0;-6.8396,4.0766,0;4.4258,1.811,0;-16.1249,7.7309,0;
Duplicates	CHEMBL102105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102105.sdf