CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100292 (313)

Formula C₅₅H₆₈O₁₁

MW 905.14

InChIKey IBPYBISBORAFPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 66

Number_Rings 6

Number_Bonds 139

Rotat_Bonds 35

Unbranched_Chain 18

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 12

logP 11.1751

PSA 154.89

MR 255.127

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.03019

PM7_Total_Energy_ev -10922.03648

PM7_Electronic_Energy_ev -154871.30735

PM7_Dipole_Debye 4.60914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 771

PM7_COSMO_Volue_cubic_ang 1203.51

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 3.2084294273073612

OPENEYE_Name [(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 22-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-20-oxo-docosanoate

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

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

InChI 1/C55H68O11/c56-39-54(45-30-23-32-47(50(45)52(60)65-54)62-37-42-25-17-15-18-26-42)36-35-44(58)29-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-34-49(59)64-41-55(40-57)46-31-24-33-48(51(46)53(61)66-55)63-38-43-27-19-16-20-28-43/h15-20,23-28,30-33,56-57H,1-14,21-22,29,34-41H2

InChI_3D 1S/C55H68O11/c56-39-54(45-30-23-32-47(50(45)52(60)65-54)62-37-42-25-17-15-18-26-42)36-35-44(58)29-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-34-49(59)64-41-55(40-57)46-31-24-33-48(51(46)53(61)66-55)63-38-43-27-19-16-20-28-43/h15-20,23-28,30-33,56-57H,1-14,21-22,29,34-41H2/t54-,55+/m0/s1

AuxInfo 1/0/N:54,55,52,53,50,51,48,49,46,47,44,45,42,43,1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,62,63,58,59,56,57,64,65,66,60,61/E:(17,18)(19,20)(25,26)(27,28)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;s52;s53s54;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;s54;s54;s55;s55;s62;s63;/rC:-2.6068,-4.5069,0;-27.4241,4.3435,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-27.0206,3.4285,0;-26.8381,5.1539,0;;-22.6658,6.457,0;.868,.5079,0;-21.665,6.3575,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-26.021,3.3228,0;-25.8384,5.0481,0;0,-1.0058,0;-23.257,5.6433,0;1.736,-1.0071,0;-21.8535,4.6217,0;1.736,0,0;-21.2614,5.4364,0;-.8652,-3.5027,0;-25.4248,4.132,0;.868,-1.5037,0;-22.8476,4.7303,0;2.6938,-1.3184,0;-21.2617,3.8068,0;1.1688,3.7369,0;-17.7269,5.7247,0;2.6938,.311,0;-20.3038,5.1249,0;.0011,-3.0032,0;-24.4304,4.0268,0;1.5755,2.8233,0;.1743,3.8415,0;-16.7324,5.62,0;1.9822,1.9098,0;3.5598,.811,0;-19.9396,6.8366,0;-19.3093,5.0203,0;-.8202,3.9462,0;-15.7379,5.5154,0;-1.8147,4.0508,0;-14.7434,5.4108,0;-2.8092,4.1554,0;-13.7488,5.3062,0;-3.8037,4.26,0;-12.7543,5.2016,0;-4.7982,4.3646,0;-11.7598,5.097,0;-5.7927,4.4693,0;-10.7653,4.9923,0;-6.7873,4.5739,0;-9.7708,4.8877,0;-7.7818,4.6785,0;-8.7763,4.7831,0;3.0028,-2.2695,0;-21.5708,2.8558,0;1.7567,4.5459,0;-18.1336,6.6382,0;3.2858,-.5036,0;-20.3038,4.1179,0;4.4258,1.311,0;-19.7315,7.8147,0;.8674,-2.5037,0;-23.4359,3.9216,0;-18.3148,4.9157,0;-3.04,-4.7567,0;-27.9213,4.3961,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-27.3153,3.0246,0;-27.0418,5.6105,0;-.4337,.2487,0;-22.8704,6.9132,0;.868,1.0079,0;-21.3711,6.762,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-25.8192,2.8652,0;-25.5455,5.4533,0;-.4327,-1.2564,0;-23.7544,5.6949,0;.2509,-3.4364,0;-.2486,-2.5701,0;-24.483,3.5296,0;-24.3778,4.5241,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-16.6801,6.1173,0;-16.7847,5.1228,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-20.4287,6.9407,0;-19.4505,6.7326,0;-19.257,5.5176,0;-19.3616,4.5231,0;-.8725,3.4489,0;-.7679,4.4434,0;-15.6856,6.0127,0;-15.7902,5.0182,0;-1.867,3.5535,0;-1.7624,4.548,0;-14.6911,5.9081,0;-14.7957,4.9136,0;-2.8615,3.6581,0;-2.7569,4.6527,0;-13.6965,5.8034,0;-13.8012,4.8089,0;-3.856,3.7628,0;-3.7514,4.7573,0;-12.702,5.6988,0;-12.8066,4.7043,0;-4.8505,3.8674,0;-4.7459,4.8619,0;-11.7075,5.5942,0;-11.8121,4.5997,0;-5.8451,3.972,0;-5.7404,4.9665,0;-10.713,5.4896,0;-10.8176,4.4951,0;-6.8396,4.0766,0;-6.735,5.0711,0;-9.7185,5.385,0;-9.8231,4.3905,0;-7.8341,4.1812,0;-7.7295,5.1757,0;-8.724,5.2804,0;-8.8286,4.2858,0;4.4258,1.811,0;-20.103,8.1494,0;

Duplicates CHEMBL100292

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100292.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100292.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100292.sdf

Formula	C₅₅H₆₈O₁₁
MW	905.14
InChIKey	IBPYBISBORAFPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	66
Number_Rings	6
Number_Bonds	139
Rotat_Bonds	35
Unbranched_Chain	18
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	12
logP	11.1751
PSA	154.89
MR	255.127
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.03019
PM7_Total_Energy_ev	-10922.03648
PM7_Electronic_Energy_ev	-154871.30735
PM7_Dipole_Debye	4.60914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	771
PM7_COSMO_Volue_cubic_ang	1203.51
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	3.2084294273073612
OPENEYE_Name	[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 22-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-20-oxo-docosanoate
SMILES	c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)OCC4(c5cccc(c5C(=O)O4)OCc6ccccc6)CO)CO
Canonical_SMILES	OC[C@]1(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1
InChI	1/C55H68O11/c56-39-54(45-30-23-32-47(50(45)52(60)65-54)62-37-42-25-17-15-18-26-42)36-35-44(58)29-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-34-49(59)64-41-55(40-57)46-31-24-33-48(51(46)53(61)66-55)63-38-43-27-19-16-20-28-43/h15-20,23-28,30-33,56-57H,1-14,21-22,29,34-41H2
InChI_3D	1S/C55H68O11/c56-39-54(45-30-23-32-47(50(45)52(60)65-54)62-37-42-25-17-15-18-26-42)36-35-44(58)29-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-34-49(59)64-41-55(40-57)46-31-24-33-48(51(46)53(61)66-55)63-38-43-27-19-16-20-28-43/h15-20,23-28,30-33,56-57H,1-14,21-22,29,34-41H2/t54-,55+/m0/s1
AuxInfo	1/0/N:54,55,52,53,50,51,48,49,46,47,44,45,42,43,1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,62,63,58,59,56,57,64,65,66,60,61/E:(17,18)(19,20)(25,26)(27,28)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;s52;s53s54;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;s54;s54;s55;s55;s62;s63;/rC:-2.6068,-4.5069,0;-27.4241,4.3435,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-27.0206,3.4285,0;-26.8381,5.1539,0;;-22.6658,6.457,0;.868,.5079,0;-21.665,6.3575,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-26.021,3.3228,0;-25.8384,5.0481,0;0,-1.0058,0;-23.257,5.6433,0;1.736,-1.0071,0;-21.8535,4.6217,0;1.736,0,0;-21.2614,5.4364,0;-.8652,-3.5027,0;-25.4248,4.132,0;.868,-1.5037,0;-22.8476,4.7303,0;2.6938,-1.3184,0;-21.2617,3.8068,0;1.1688,3.7369,0;-17.7269,5.7247,0;2.6938,.311,0;-20.3038,5.1249,0;.0011,-3.0032,0;-24.4304,4.0268,0;1.5755,2.8233,0;.1743,3.8415,0;-16.7324,5.62,0;1.9822,1.9098,0;3.5598,.811,0;-19.9396,6.8366,0;-19.3093,5.0203,0;-.8202,3.9462,0;-15.7379,5.5154,0;-1.8147,4.0508,0;-14.7434,5.4108,0;-2.8092,4.1554,0;-13.7488,5.3062,0;-3.8037,4.26,0;-12.7543,5.2016,0;-4.7982,4.3646,0;-11.7598,5.097,0;-5.7927,4.4693,0;-10.7653,4.9923,0;-6.7873,4.5739,0;-9.7708,4.8877,0;-7.7818,4.6785,0;-8.7763,4.7831,0;3.0028,-2.2695,0;-21.5708,2.8558,0;1.7567,4.5459,0;-18.1336,6.6382,0;3.2858,-.5036,0;-20.3038,4.1179,0;4.4258,1.311,0;-19.7315,7.8147,0;.8674,-2.5037,0;-23.4359,3.9216,0;-18.3148,4.9157,0;-3.04,-4.7567,0;-27.9213,4.3961,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-27.3153,3.0246,0;-27.0418,5.6105,0;-.4337,.2487,0;-22.8704,6.9132,0;.868,1.0079,0;-21.3711,6.762,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-25.8192,2.8652,0;-25.5455,5.4533,0;-.4327,-1.2564,0;-23.7544,5.6949,0;.2509,-3.4364,0;-.2486,-2.5701,0;-24.483,3.5296,0;-24.3778,4.5241,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-16.6801,6.1173,0;-16.7847,5.1228,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-20.4287,6.9407,0;-19.4505,6.7326,0;-19.257,5.5176,0;-19.3616,4.5231,0;-.8725,3.4489,0;-.7679,4.4434,0;-15.6856,6.0127,0;-15.7902,5.0182,0;-1.867,3.5535,0;-1.7624,4.548,0;-14.6911,5.9081,0;-14.7957,4.9136,0;-2.8615,3.6581,0;-2.7569,4.6527,0;-13.6965,5.8034,0;-13.8012,4.8089,0;-3.856,3.7628,0;-3.7514,4.7573,0;-12.702,5.6988,0;-12.8066,4.7043,0;-4.8505,3.8674,0;-4.7459,4.8619,0;-11.7075,5.5942,0;-11.8121,4.5997,0;-5.8451,3.972,0;-5.7404,4.9665,0;-10.713,5.4896,0;-10.8176,4.4951,0;-6.8396,4.0766,0;-6.735,5.0711,0;-9.7185,5.385,0;-9.8231,4.3905,0;-7.8341,4.1812,0;-7.7295,5.1757,0;-8.724,5.2804,0;-8.8286,4.2858,0;4.4258,1.811,0;-20.103,8.1494,0;
Duplicates	CHEMBL100292
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100292.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100292.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100292.sdf