CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101336 (1416)

Formula C₄₃H₃₆O₁₁

MW 728.75

InChIKey BROHOVBUQKFNPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 2

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 5.78

logP 6.0807

PSA 154.89

MR 193.69

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.8162

PM7_Total_Energy_ev -9013.40761

PM7_Electronic_Energy_ev -105995.11038

PM7_Dipole_Debye 10.43032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 604.01

PM7_COSMO_Volue_cubic_ang 868.12

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 3.3547458128962795

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

SMILES c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)c4cccc(c4)C(=O)OCC5(c6cccc(c6C(=O)O5)OCc7ccccc7)CO)CO

Canonical_SMILES OC[C@]1(CCC(=O)c2cccc(c2)C(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1

InChI 1/C43H36O11/c44-25-42(32-16-8-18-35(37(32)40(48)53-42)50-23-28-10-3-1-4-11-28)21-20-34(46)30-14-7-15-31(22-30)39(47)52-27-43(26-45)33-17-9-19-36(38(33)41(49)54-43)51-24-29-12-5-2-6-13-29/h1-19,22,44-45H,20-21,23-27H2

InChI_3D 1S/C43H36O11/c44-25-42(32-16-8-18-35(37(32)40(48)53-42)50-23-28-10-3-1-4-11-28)21-20-34(46)30-14-7-15-31(22-30)39(47)52-27-43(26-45)33-17-9-19-36(38(33)41(49)54-43)51-24-29-12-5-2-6-13-29/h1-19,22,44-45H,20-21,23-27H2/t42-,43+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,14,15,16,17,10,11,12,13,18,19,39,40,20,37,38,41,42,43,27,28,23,24,25,26,33,29,30,21,22,34,31,32,35,36,50,51,46,47,44,45,52,53,54,48,49/E:(3,4)(5,6)(10,11)(12,13)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;s7;d8;d9;s3;d4;s5;d6;s8;s9;;;;s10d20;d11s20;s12d21;s13d22;d14s15;d16s17;d18s21;d19s22;s21;s22;s23;s24;s25;s26;s27;s28;s33;s35s39;s35;s36;s36;d31;d32;d33;d34;s31s35;s32s36;s41;s42;s29s37;s30s38;s34s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;/rC:-2.6068,-4.5069,0;14.0408,6.5447,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;13.636,7.4591,0;13.456,5.7335,0;1.9357,6.2716,0;;9.2856,4.4244,0;1.3514,5.4601,0;2.9355,6.1679,0;.868,.5079,0;8.2847,4.5223,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;12.6363,7.5634,0;12.4562,5.8378,0;0,-1.0058,0;9.8757,5.2389,0;2.7565,4.4422,0;1.736,-1.0071,0;8.4707,6.2584,0;1.7567,4.5459,0;3.351,5.2527,0;1.736,0,0;7.8798,5.4429,0;-.8652,-3.5027,0;12.0413,6.7533,0;.868,-1.5037,0;9.4649,6.1513,0;2.6938,-1.3184,0;7.8777,7.0725,0;1.1688,3.7369,0;4.3457,5.1495,0;2.6938,.311,0;6.9217,5.753,0;.0011,-3.0032,0;11.0467,6.8571,0;1.5755,2.8233,0;1.9822,1.9098,0;3.5598,.811,0;6.56,4.0408,0;5.927,5.8561,0;3.0028,-2.2695,0;8.1855,8.0239,0;.1743,3.8415,0;4.7537,4.2365,0;3.2858,-.5036,0;6.9202,6.76,0;4.4258,1.311,0;6.3533,3.0624,0;.8674,-2.5037,0;10.0521,6.9608,0;4.9324,5.9593,0;-3.04,-4.7567,0;14.5381,6.4928,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;13.9302,7.8635,0;13.6604,5.2772,0;1.7311,6.7278,0;-.4337,.2487,0;9.4909,3.9685,0;.854,5.5117,0;3.2277,6.5737,0;.868,1.0079,0;7.9914,4.1174,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;12.4339,8.0207,0;12.1639,5.4322,0;-.4327,-1.2564,0;10.3731,5.188,0;2.9592,3.9851,0;.2509,-3.4364,0;-.2486,-2.5701,0;11.0986,7.3544,0;10.9948,6.3598,0;2.0323,3.0267,0;1.1187,2.62,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;7.0492,3.9374,0;6.0708,4.1441,0;5.8755,5.3588,0;5.9786,6.3535,0;4.4258,1.811,0;6.7253,2.7283,0;

Duplicates CHEMBL101336

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101336.sdf

Formula	C₄₃H₃₆O₁₁
MW	728.75
InChIKey	BROHOVBUQKFNPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	2
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	5.78
logP	6.0807
PSA	154.89
MR	193.69
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.8162
PM7_Total_Energy_ev	-9013.40761
PM7_Electronic_Energy_ev	-105995.11038
PM7_Dipole_Debye	10.43032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	604.01
PM7_COSMO_Volue_cubic_ang	868.12
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	3.3547458128962795
OPENEYE_Name	[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 3-[3-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]propanoyl]benzoate
SMILES	c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)c4cccc(c4)C(=O)OCC5(c6cccc(c6C(=O)O5)OCc7ccccc7)CO)CO
Canonical_SMILES	OC[C@]1(CCC(=O)c2cccc(c2)C(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1
InChI	1/C43H36O11/c44-25-42(32-16-8-18-35(37(32)40(48)53-42)50-23-28-10-3-1-4-11-28)21-20-34(46)30-14-7-15-31(22-30)39(47)52-27-43(26-45)33-17-9-19-36(38(33)41(49)54-43)51-24-29-12-5-2-6-13-29/h1-19,22,44-45H,20-21,23-27H2
InChI_3D	1S/C43H36O11/c44-25-42(32-16-8-18-35(37(32)40(48)53-42)50-23-28-10-3-1-4-11-28)21-20-34(46)30-14-7-15-31(22-30)39(47)52-27-43(26-45)33-17-9-19-36(38(33)41(49)54-43)51-24-29-12-5-2-6-13-29/h1-19,22,44-45H,20-21,23-27H2/t42-,43+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,14,15,16,17,10,11,12,13,18,19,39,40,20,37,38,41,42,43,27,28,23,24,25,26,33,29,30,21,22,34,31,32,35,36,50,51,46,47,44,45,52,53,54,48,49/E:(3,4)(5,6)(10,11)(12,13)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;s7;d8;d9;s3;d4;s5;d6;s8;s9;;;;s10d20;d11s20;s12d21;s13d22;d14s15;d16s17;d18s21;d19s22;s21;s22;s23;s24;s25;s26;s27;s28;s33;s35s39;s35;s36;s36;d31;d32;d33;d34;s31s35;s32s36;s41;s42;s29s37;s30s38;s34s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;/rC:-2.6068,-4.5069,0;14.0408,6.5447,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;13.636,7.4591,0;13.456,5.7335,0;1.9357,6.2716,0;;9.2856,4.4244,0;1.3514,5.4601,0;2.9355,6.1679,0;.868,.5079,0;8.2847,4.5223,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;12.6363,7.5634,0;12.4562,5.8378,0;0,-1.0058,0;9.8757,5.2389,0;2.7565,4.4422,0;1.736,-1.0071,0;8.4707,6.2584,0;1.7567,4.5459,0;3.351,5.2527,0;1.736,0,0;7.8798,5.4429,0;-.8652,-3.5027,0;12.0413,6.7533,0;.868,-1.5037,0;9.4649,6.1513,0;2.6938,-1.3184,0;7.8777,7.0725,0;1.1688,3.7369,0;4.3457,5.1495,0;2.6938,.311,0;6.9217,5.753,0;.0011,-3.0032,0;11.0467,6.8571,0;1.5755,2.8233,0;1.9822,1.9098,0;3.5598,.811,0;6.56,4.0408,0;5.927,5.8561,0;3.0028,-2.2695,0;8.1855,8.0239,0;.1743,3.8415,0;4.7537,4.2365,0;3.2858,-.5036,0;6.9202,6.76,0;4.4258,1.311,0;6.3533,3.0624,0;.8674,-2.5037,0;10.0521,6.9608,0;4.9324,5.9593,0;-3.04,-4.7567,0;14.5381,6.4928,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;13.9302,7.8635,0;13.6604,5.2772,0;1.7311,6.7278,0;-.4337,.2487,0;9.4909,3.9685,0;.854,5.5117,0;3.2277,6.5737,0;.868,1.0079,0;7.9914,4.1174,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;12.4339,8.0207,0;12.1639,5.4322,0;-.4327,-1.2564,0;10.3731,5.188,0;2.9592,3.9851,0;.2509,-3.4364,0;-.2486,-2.5701,0;11.0986,7.3544,0;10.9948,6.3598,0;2.0323,3.0267,0;1.1187,2.62,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;7.0492,3.9374,0;6.0708,4.1441,0;5.8755,5.3588,0;5.9786,6.3535,0;4.4258,1.811,0;6.7253,2.7283,0;
Duplicates	CHEMBL101336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101336.sdf