CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103882 (4001)

Formula C₅₃H₆₄O₁₁

MW 877.08

InChIKey MWEDBOMVHBIQAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 133

Rotat_Bonds 33

Unbranched_Chain 16

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 11.01

logP 10.3949

PSA 154.89

MR 245.513

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.43318

PM7_Total_Energy_ev -10622.25882

PM7_Electronic_Energy_ev -119865.20943

PM7_Dipole_Debye 6.39619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 901.19

PM7_COSMO_Volue_cubic_ang 1110.28

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 3.055612929433612

OPENEYE_Name [(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 20-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-18-oxo-icosanoate

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

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

InChI 1/C53H64O11/c54-37-52(43-28-21-30-45(48(43)50(58)63-52)60-35-40-23-15-13-16-24-40)34-33-42(56)27-19-11-9-7-5-3-1-2-4-6-8-10-12-20-32-47(57)62-39-53(38-55)44-29-22-31-46(49(44)51(59)64-53)61-36-41-25-17-14-18-26-41/h13-18,21-26,28-31,54-55H,1-12,19-20,27,32-39H2

InChI_3D 1S/C53H64O11/c54-37-52(43-28-21-30-45(48(43)50(58)63-52)60-35-40-23-15-13-16-24-40)34-33-42(56)27-19-11-9-7-5-3-1-2-4-6-8-10-12-20-32-47(57)62-39-53(38-55)44-29-22-31-46(49(44)51(59)64-53)61-36-41-25-17-14-18-26-41/h13-18,21-26,28-31,54-55H,1-12,19-20,27,32-39H2/t52-,53+/m0/s1

AuxInfo 1/0/N:52,53,50,51,48,49,46,47,44,45,42,43,1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,60,61,56,57,54,55,62,63,64,58,59/E:(15,16)(17,18)(23,24)(25,26)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;s50;s51s52;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;s52;s52;s53;s53;s60;s61;/rC:-2.6068,-4.5069,0;-25.435,4.1343,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-25.0315,3.2193,0;-24.849,4.9446,0;;-20.6767,6.2477,0;.868,.5079,0;-19.676,6.1483,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-24.0319,3.1135,0;-23.8494,4.8389,0;0,-1.0058,0;-21.268,5.4341,0;1.736,-1.0071,0;-19.8644,4.4125,0;1.736,0,0;-19.2724,5.2272,0;-.8652,-3.5027,0;-23.4358,3.9228,0;.868,-1.5037,0;-20.8586,4.521,0;2.6938,-1.3184,0;-19.2726,3.5976,0;1.1688,3.7369,0;-15.7379,5.5154,0;2.6938,.311,0;-18.3148,4.9157,0;.0011,-3.0032,0;-22.4413,3.8176,0;1.5755,2.8233,0;.1743,3.8415,0;-14.7434,5.4108,0;1.9822,1.9098,0;3.5598,.811,0;-17.9506,6.6274,0;-17.3202,4.8111,0;-.8202,3.9462,0;-13.7488,5.3062,0;-1.8147,4.0508,0;-12.7543,5.2016,0;-2.8092,4.1554,0;-11.7598,5.097,0;-3.8037,4.26,0;-10.7653,4.9923,0;-4.7982,4.3646,0;-9.7708,4.8877,0;-5.7927,4.4693,0;-8.7763,4.7831,0;-6.7873,4.5739,0;-7.7818,4.6785,0;3.0028,-2.2695,0;-19.5818,2.6466,0;1.7567,4.5459,0;-16.1445,6.429,0;3.2858,-.5036,0;-18.3147,3.9087,0;4.4258,1.311,0;-17.7425,7.6055,0;.8674,-2.5037,0;-21.4469,3.7124,0;-16.3257,4.7065,0;-3.04,-4.7567,0;-25.9323,4.1869,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-25.3263,2.8154,0;-25.0528,5.4012,0;-.4337,.2487,0;-20.8814,6.7039,0;.868,1.0079,0;-19.3821,6.5528,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-23.8302,2.656,0;-23.5564,5.2441,0;-.4327,-1.2564,0;-21.7654,5.4857,0;.2509,-3.4364,0;-.2486,-2.5701,0;-22.4939,3.3204,0;-22.3887,4.3148,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-14.6911,5.9081,0;-14.7957,4.9135,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-18.4396,6.7314,0;-17.4615,6.5233,0;-17.2679,5.3083,0;-17.3726,4.3138,0;-.8725,3.4489,0;-.7679,4.4434,0;-13.6965,5.8034,0;-13.8012,4.8089,0;-1.867,3.5535,0;-1.7624,4.548,0;-12.702,5.6988,0;-12.8066,4.7043,0;-2.8615,3.6581,0;-2.7569,4.6527,0;-11.7075,5.5942,0;-11.8121,4.5997,0;-3.856,3.7628,0;-3.7514,4.7573,0;-10.713,5.4896,0;-10.8176,4.4951,0;-4.8505,3.8674,0;-4.7459,4.8619,0;-9.7185,5.385,0;-9.8231,4.3905,0;-5.8451,3.972,0;-5.7404,4.9665,0;-8.724,5.2804,0;-8.8286,4.2858,0;-6.8396,4.0766,0;-6.735,5.0711,0;-7.7295,5.1757,0;-7.8341,4.1812,0;4.4258,1.811,0;-18.114,7.9401,0;

Duplicates CHEMBL103882

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103882.sdf

Formula	C₅₃H₆₄O₁₁
MW	877.08
InChIKey	MWEDBOMVHBIQAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	133
Rotat_Bonds	33
Unbranched_Chain	16
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	11.01
logP	10.3949
PSA	154.89
MR	245.513
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.43318
PM7_Total_Energy_ev	-10622.25882
PM7_Electronic_Energy_ev	-119865.20943
PM7_Dipole_Debye	6.39619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	901.19
PM7_COSMO_Volue_cubic_ang	1110.28
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	3.055612929433612
OPENEYE_Name	[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 20-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-18-oxo-icosanoate
SMILES	c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)CCCCCCCCCCCCCCCCC(=O)OCC4(c5cccc(c5C(=O)O4)OCc6ccccc6)CO)CO
Canonical_SMILES	OC[C@]1(CCC(=O)CCCCCCCCCCCCCCCCC(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1
InChI	1/C53H64O11/c54-37-52(43-28-21-30-45(48(43)50(58)63-52)60-35-40-23-15-13-16-24-40)34-33-42(56)27-19-11-9-7-5-3-1-2-4-6-8-10-12-20-32-47(57)62-39-53(38-55)44-29-22-31-46(49(44)51(59)64-53)61-36-41-25-17-14-18-26-41/h13-18,21-26,28-31,54-55H,1-12,19-20,27,32-39H2
InChI_3D	1S/C53H64O11/c54-37-52(43-28-21-30-45(48(43)50(58)63-52)60-35-40-23-15-13-16-24-40)34-33-42(56)27-19-11-9-7-5-3-1-2-4-6-8-10-12-20-32-47(57)62-39-53(38-55)44-29-22-31-46(49(44)51(59)64-53)61-36-41-25-17-14-18-26-41/h13-18,21-26,28-31,54-55H,1-12,19-20,27,32-39H2/t52-,53+/m0/s1
AuxInfo	1/0/N:52,53,50,51,48,49,46,47,44,45,42,43,1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,60,61,56,57,54,55,62,63,64,58,59/E:(15,16)(17,18)(23,24)(25,26)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;s50;s51s52;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;s52;s52;s53;s53;s60;s61;/rC:-2.6068,-4.5069,0;-25.435,4.1343,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-25.0315,3.2193,0;-24.849,4.9446,0;;-20.6767,6.2477,0;.868,.5079,0;-19.676,6.1483,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-24.0319,3.1135,0;-23.8494,4.8389,0;0,-1.0058,0;-21.268,5.4341,0;1.736,-1.0071,0;-19.8644,4.4125,0;1.736,0,0;-19.2724,5.2272,0;-.8652,-3.5027,0;-23.4358,3.9228,0;.868,-1.5037,0;-20.8586,4.521,0;2.6938,-1.3184,0;-19.2726,3.5976,0;1.1688,3.7369,0;-15.7379,5.5154,0;2.6938,.311,0;-18.3148,4.9157,0;.0011,-3.0032,0;-22.4413,3.8176,0;1.5755,2.8233,0;.1743,3.8415,0;-14.7434,5.4108,0;1.9822,1.9098,0;3.5598,.811,0;-17.9506,6.6274,0;-17.3202,4.8111,0;-.8202,3.9462,0;-13.7488,5.3062,0;-1.8147,4.0508,0;-12.7543,5.2016,0;-2.8092,4.1554,0;-11.7598,5.097,0;-3.8037,4.26,0;-10.7653,4.9923,0;-4.7982,4.3646,0;-9.7708,4.8877,0;-5.7927,4.4693,0;-8.7763,4.7831,0;-6.7873,4.5739,0;-7.7818,4.6785,0;3.0028,-2.2695,0;-19.5818,2.6466,0;1.7567,4.5459,0;-16.1445,6.429,0;3.2858,-.5036,0;-18.3147,3.9087,0;4.4258,1.311,0;-17.7425,7.6055,0;.8674,-2.5037,0;-21.4469,3.7124,0;-16.3257,4.7065,0;-3.04,-4.7567,0;-25.9323,4.1869,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-25.3263,2.8154,0;-25.0528,5.4012,0;-.4337,.2487,0;-20.8814,6.7039,0;.868,1.0079,0;-19.3821,6.5528,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-23.8302,2.656,0;-23.5564,5.2441,0;-.4327,-1.2564,0;-21.7654,5.4857,0;.2509,-3.4364,0;-.2486,-2.5701,0;-22.4939,3.3204,0;-22.3887,4.3148,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-14.6911,5.9081,0;-14.7957,4.9135,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-18.4396,6.7314,0;-17.4615,6.5233,0;-17.2679,5.3083,0;-17.3726,4.3138,0;-.8725,3.4489,0;-.7679,4.4434,0;-13.6965,5.8034,0;-13.8012,4.8089,0;-1.867,3.5535,0;-1.7624,4.548,0;-12.702,5.6988,0;-12.8066,4.7043,0;-2.8615,3.6581,0;-2.7569,4.6527,0;-11.7075,5.5942,0;-11.8121,4.5997,0;-3.856,3.7628,0;-3.7514,4.7573,0;-10.713,5.4896,0;-10.8176,4.4951,0;-4.8505,3.8674,0;-4.7459,4.8619,0;-9.7185,5.385,0;-9.8231,4.3905,0;-5.8451,3.972,0;-5.7404,4.9665,0;-8.724,5.2804,0;-8.8286,4.2858,0;-6.8396,4.0766,0;-6.735,5.0711,0;-7.7295,5.1757,0;-7.8341,4.1812,0;4.4258,1.811,0;-18.114,7.9401,0;
Duplicates	CHEMBL103882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103882.sdf