CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100300 (323)

Formula C₄₉H₅₆O₁₁

MW 820.97

InChIKey RJFZFZSLTHCSRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 121

Rotat_Bonds 29

Unbranched_Chain 12

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 9.03

logP 8.8345

PSA 154.89

MR 226.285

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.57629

PM7_Total_Energy_ev -10022.40403

PM7_Electronic_Energy_ev -132896.51218

PM7_Dipole_Debye 4.89227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 684.24

PM7_COSMO_Volue_cubic_ang 1074.41

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 3.0293805072195483

OPENEYE_Name [(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 16-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-14-oxo-hexadecanoate

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

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

InChI 1/C49H56O11/c50-33-48(39-24-17-26-41(44(39)46(54)59-48)56-31-36-19-11-9-12-20-36)30-29-38(52)23-15-7-5-3-1-2-4-6-8-16-28-43(53)58-35-49(34-51)40-25-18-27-42(45(40)47(55)60-49)57-32-37-21-13-10-14-22-37/h9-14,17-22,24-27,50-51H,1-8,15-16,23,28-35H2

InChI_3D 1S/C49H56O11/c50-33-48(39-24-17-26-41(44(39)46(54)59-48)56-31-36-19-11-9-12-20-36)30-29-38(52)23-15-7-5-3-1-2-4-6-8-16-28-43(53)58-35-49(34-51)40-25-18-27-42(45(40)47(55)60-49)57-32-37-21-13-10-14-22-37/h9-14,17-22,24-27,50-51H,1-8,15-16,23,28-35H2/t48-,49+/m0/s1

AuxInfo 1/0/N:48,49,46,47,44,45,42,43,1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,56,57,52,53,50,51,58,59,60,54,55/E:(11,12)(13,14)(19,20)(21,22)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47s48;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;s56;s57;/rC:-2.6068,-4.5069,0;-21.457,3.7158,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-21.0535,2.8008,0;-20.871,4.5262,0;;-16.6987,5.8292,0;.868,.5079,0;-15.6979,5.7298,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-20.0539,2.695,0;-19.8714,4.4204,0;0,-1.0058,0;-17.29,5.0156,0;1.736,-1.0071,0;-15.8864,3.994,0;1.736,0,0;-15.2943,4.8087,0;-.8652,-3.5027,0;-19.4577,3.5043,0;.868,-1.5037,0;-16.8805,4.1026,0;2.6938,-1.3184,0;-15.2946,3.1791,0;1.1688,3.7369,0;-11.7598,5.097,0;2.6938,.311,0;-14.3367,4.4972,0;.0011,-3.0032,0;-18.4633,3.3991,0;1.5755,2.8233,0;.1743,3.8415,0;-10.7653,4.9923,0;1.9822,1.9098,0;3.5598,.811,0;-13.9725,6.2089,0;-13.3422,4.3926,0;-.8202,3.9462,0;-9.7708,4.8877,0;-1.8147,4.0508,0;-8.7763,4.7831,0;-2.8092,4.1554,0;-7.7818,4.6785,0;-3.8037,4.26,0;-6.7873,4.5739,0;-4.7982,4.3646,0;-5.7927,4.4693,0;3.0028,-2.2695,0;-15.6037,2.2281,0;1.7567,4.5459,0;-12.1665,6.0105,0;3.2858,-.5036,0;-14.3367,3.4902,0;4.4258,1.311,0;-13.7644,7.187,0;.8674,-2.5037,0;-17.4688,3.2939,0;-12.3477,4.288,0;-3.04,-4.7567,0;-21.9542,3.7684,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-21.3482,2.3969,0;-21.0747,4.9828,0;-.4337,.2487,0;-16.9033,6.2854,0;.868,1.0079,0;-15.404,6.1343,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-19.8522,2.2375,0;-19.5784,4.8256,0;-.4327,-1.2564,0;-17.7873,5.0672,0;.2509,-3.4364,0;-.2486,-2.5701,0;-18.5159,2.9019,0;-18.4107,3.8964,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-10.713,5.4896,0;-10.8176,4.4951,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-14.4616,6.313,0;-13.4835,6.1049,0;-13.2899,4.8899,0;-13.3945,3.8953,0;-.8725,3.4489,0;-.7679,4.4434,0;-9.7185,5.385,0;-9.8231,4.3905,0;-1.867,3.5535,0;-1.7624,4.548,0;-8.724,5.2804,0;-8.8286,4.2858,0;-2.8615,3.6581,0;-2.7569,4.6527,0;-7.7295,5.1757,0;-7.8341,4.1812,0;-3.856,3.7628,0;-3.7514,4.7573,0;-6.735,5.0711,0;-6.8396,4.0766,0;-4.8505,3.8674,0;-4.7459,4.8619,0;-5.7404,4.9665,0;-5.8451,3.972,0;4.4258,1.811,0;-14.1359,7.5217,0;

Duplicates CHEMBL100300

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100300.sdf

Formula	C₄₉H₅₆O₁₁
MW	820.97
InChIKey	RJFZFZSLTHCSRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	121
Rotat_Bonds	29
Unbranched_Chain	12
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	9.03
logP	8.8345
PSA	154.89
MR	226.285
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.57629
PM7_Total_Energy_ev	-10022.40403
PM7_Electronic_Energy_ev	-132896.51218
PM7_Dipole_Debye	4.89227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	684.24
PM7_COSMO_Volue_cubic_ang	1074.41
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	3.0293805072195483
OPENEYE_Name	[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 16-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-14-oxo-hexadecanoate
SMILES	c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)CCCCCCCCCCCCC(=O)OCC4(c5cccc(c5C(=O)O4)OCc6ccccc6)CO)CO
Canonical_SMILES	OC[C@]1(CCC(=O)CCCCCCCCCCCCC(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1
InChI	1/C49H56O11/c50-33-48(39-24-17-26-41(44(39)46(54)59-48)56-31-36-19-11-9-12-20-36)30-29-38(52)23-15-7-5-3-1-2-4-6-8-16-28-43(53)58-35-49(34-51)40-25-18-27-42(45(40)47(55)60-49)57-32-37-21-13-10-14-22-37/h9-14,17-22,24-27,50-51H,1-8,15-16,23,28-35H2
InChI_3D	1S/C49H56O11/c50-33-48(39-24-17-26-41(44(39)46(54)59-48)56-31-36-19-11-9-12-20-36)30-29-38(52)23-15-7-5-3-1-2-4-6-8-16-28-43(53)58-35-49(34-51)40-25-18-27-42(45(40)47(55)60-49)57-32-37-21-13-10-14-22-37/h9-14,17-22,24-27,50-51H,1-8,15-16,23,28-35H2/t48-,49+/m0/s1
AuxInfo	1/0/N:48,49,46,47,44,45,42,43,1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,56,57,52,53,50,51,58,59,60,54,55/E:(11,12)(13,14)(19,20)(21,22)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47s48;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;s56;s57;/rC:-2.6068,-4.5069,0;-21.457,3.7158,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-21.0535,2.8008,0;-20.871,4.5262,0;;-16.6987,5.8292,0;.868,.5079,0;-15.6979,5.7298,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-20.0539,2.695,0;-19.8714,4.4204,0;0,-1.0058,0;-17.29,5.0156,0;1.736,-1.0071,0;-15.8864,3.994,0;1.736,0,0;-15.2943,4.8087,0;-.8652,-3.5027,0;-19.4577,3.5043,0;.868,-1.5037,0;-16.8805,4.1026,0;2.6938,-1.3184,0;-15.2946,3.1791,0;1.1688,3.7369,0;-11.7598,5.097,0;2.6938,.311,0;-14.3367,4.4972,0;.0011,-3.0032,0;-18.4633,3.3991,0;1.5755,2.8233,0;.1743,3.8415,0;-10.7653,4.9923,0;1.9822,1.9098,0;3.5598,.811,0;-13.9725,6.2089,0;-13.3422,4.3926,0;-.8202,3.9462,0;-9.7708,4.8877,0;-1.8147,4.0508,0;-8.7763,4.7831,0;-2.8092,4.1554,0;-7.7818,4.6785,0;-3.8037,4.26,0;-6.7873,4.5739,0;-4.7982,4.3646,0;-5.7927,4.4693,0;3.0028,-2.2695,0;-15.6037,2.2281,0;1.7567,4.5459,0;-12.1665,6.0105,0;3.2858,-.5036,0;-14.3367,3.4902,0;4.4258,1.311,0;-13.7644,7.187,0;.8674,-2.5037,0;-17.4688,3.2939,0;-12.3477,4.288,0;-3.04,-4.7567,0;-21.9542,3.7684,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-21.3482,2.3969,0;-21.0747,4.9828,0;-.4337,.2487,0;-16.9033,6.2854,0;.868,1.0079,0;-15.404,6.1343,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-19.8522,2.2375,0;-19.5784,4.8256,0;-.4327,-1.2564,0;-17.7873,5.0672,0;.2509,-3.4364,0;-.2486,-2.5701,0;-18.5159,2.9019,0;-18.4107,3.8964,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-10.713,5.4896,0;-10.8176,4.4951,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-14.4616,6.313,0;-13.4835,6.1049,0;-13.2899,4.8899,0;-13.3945,3.8953,0;-.8725,3.4489,0;-.7679,4.4434,0;-9.7185,5.385,0;-9.8231,4.3905,0;-1.867,3.5535,0;-1.7624,4.548,0;-8.724,5.2804,0;-8.8286,4.2858,0;-2.8615,3.6581,0;-2.7569,4.6527,0;-7.7295,5.1757,0;-7.8341,4.1812,0;-3.856,3.7628,0;-3.7514,4.7573,0;-6.735,5.0711,0;-6.8396,4.0766,0;-4.8505,3.8674,0;-4.7459,4.8619,0;-5.7404,4.9665,0;-5.8451,3.972,0;4.4258,1.811,0;-14.1359,7.5217,0;
Duplicates	CHEMBL100300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100300.sdf