CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101508 (1598)

Formula C₄₃H₃₆O₁₁

MW 728.75

InChIKey VHBZGJCJURFPJG-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 -297.45178

PM7_Total_Energy_ev -9013.15168

PM7_Electronic_Energy_ev -109032.82826

PM7_Dipole_Debye 4.20178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 599.13

PM7_COSMO_Volue_cubic_ang 860.02

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -5.2485

PM7_Electronigativity_ev 5.2485

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 3.2526570138150905

OPENEYE_Name [(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 2-[3-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]propanoyl]benzoate

SMILES c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)c4ccccc4C(=O)OCC5(c6cccc(c6C(=O)O5)OCc7ccccc7)CO)CO

Canonical_SMILES OC[C@]1(CCC(=O)c2ccccc2C(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1

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

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

AuxInfo 1/0/N:1,2,5,6,7,8,3,4,9,10,15,16,17,18,11,12,13,14,19,20,39,40,37,38,41,42,43,27,28,23,24,25,26,33,29,30,21,22,34,31,32,35,36,50,51,46,47,44,45,52,53,54,48,49/E:(3,4)(5,6)(11,12)(13,14)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;;;s3;s4;d9;d10;s5;d6;s7;d8;s9;s10;;;d11;d12s23;s13d21;s14d22;d15s16;d17s18;d19s21;d20s22;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;-8.8365,8.9664,0;3.344,5.2467,0;2.9427,6.1627,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-8.249,9.7757,0;-8.4346,8.0506,0;;-4.6312,5.8967,0;2.7561,4.4378,0;1.9433,6.2708,0;.868,.5079,0;-3.632,5.7827,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-7.2496,9.6682,0;-7.4352,7.9431,0;0,-1.0058,0;-5.0375,6.8167,0;1.736,-1.0071,0;-3.45,7.5192,0;1.7567,4.5459,0;1.3452,5.463,0;1.736,0,0;-3.0431,6.598,0;-.8652,-3.5027,0;-6.8376,8.7513,0;.868,-1.5037,0;-4.4446,7.6229,0;2.6938,-1.3184,0;-2.6995,8.1909,0;1.1688,3.7369,0;.351,5.5705,0;2.6938,.311,0;-2.0413,6.7004,0;.0011,-3.0032,0;-5.8433,8.6444,0;1.5755,2.8233,0;1.9822,1.9098,0;3.5598,.811,0;-2.0464,4.9504,0;-1.0471,6.5928,0;3.0028,-2.2695,0;-2.8011,9.1858,0;.1743,3.8415,0;-.2392,4.7633,0;3.2858,-.5036,0;-1.8288,7.6847,0;4.4258,1.311,0;-2.0494,3.9504,0;.8674,-2.5037,0;-4.8491,8.5374,0;-.0529,6.4853,0;-3.04,-4.7567,0;-9.3336,9.0199,0;3.8411,5.193,0;3.2384,6.5659,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-8.4519,10.2327,0;-8.7301,7.6473,0;-.4337,.2487,0;-4.9274,5.4939,0;2.9587,3.9807,0;1.7427,6.7288,0;.868,1.0079,0;-3.43,5.3253,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-6.9559,10.0728,0;-7.2343,7.4853,0;-.4327,-1.2564,0;-5.5345,6.8712,0;.2509,-3.4364,0;-.2486,-2.5701,0;-5.7899,9.1415,0;-5.8968,8.1472,0;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;-2.5464,4.9519,0;-1.5464,4.9489,0;-1.1009,6.0957,0;-.9933,7.0899,0;4.4258,1.811,0;-2.4831,3.7017,0;

Duplicates CHEMBL101508

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101508.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101508.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101508.sdf

Formula	C₄₃H₃₆O₁₁
MW	728.75
InChIKey	VHBZGJCJURFPJG-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	-297.45178
PM7_Total_Energy_ev	-9013.15168
PM7_Electronic_Energy_ev	-109032.82826
PM7_Dipole_Debye	4.20178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	599.13
PM7_COSMO_Volue_cubic_ang	860.02
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-5.2485
PM7_Electronigativity_ev	5.2485
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	3.2526570138150905
OPENEYE_Name	[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 2-[3-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]propanoyl]benzoate
SMILES	c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)c4ccccc4C(=O)OCC5(c6cccc(c6C(=O)O5)OCc7ccccc7)CO)CO
Canonical_SMILES	OC[C@]1(CCC(=O)c2ccccc2C(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1
InChI	1/C43H36O11/c44-25-42(32-17-9-19-35(37(32)40(48)53-42)50-23-28-11-3-1-4-12-28)22-21-34(46)30-15-7-8-16-31(30)39(47)52-27-43(26-45)33-18-10-20-36(38(33)41(49)54-43)51-24-29-13-5-2-6-14-29/h1-20,44-45H,21-27H2
InChI_3D	1S/C43H36O11/c44-25-42(32-17-9-19-35(37(32)40(48)53-42)50-23-28-11-3-1-4-12-28)22-21-34(46)30-15-7-8-16-31(30)39(47)52-27-43(26-45)33-18-10-20-36(38(33)41(49)54-43)51-24-29-13-5-2-6-14-29/h1-20,44-45H,21-27H2/t42-,43+/m0/s1
AuxInfo	1/0/N:1,2,5,6,7,8,3,4,9,10,15,16,17,18,11,12,13,14,19,20,39,40,37,38,41,42,43,27,28,23,24,25,26,33,29,30,21,22,34,31,32,35,36,50,51,46,47,44,45,52,53,54,48,49/E:(3,4)(5,6)(11,12)(13,14)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;;;s3;s4;d9;d10;s5;d6;s7;d8;s9;s10;;;d11;d12s23;s13d21;s14d22;d15s16;d17s18;d19s21;d20s22;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;-8.8365,8.9664,0;3.344,5.2467,0;2.9427,6.1627,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-8.249,9.7757,0;-8.4346,8.0506,0;;-4.6312,5.8967,0;2.7561,4.4378,0;1.9433,6.2708,0;.868,.5079,0;-3.632,5.7827,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-7.2496,9.6682,0;-7.4352,7.9431,0;0,-1.0058,0;-5.0375,6.8167,0;1.736,-1.0071,0;-3.45,7.5192,0;1.7567,4.5459,0;1.3452,5.463,0;1.736,0,0;-3.0431,6.598,0;-.8652,-3.5027,0;-6.8376,8.7513,0;.868,-1.5037,0;-4.4446,7.6229,0;2.6938,-1.3184,0;-2.6995,8.1909,0;1.1688,3.7369,0;.351,5.5705,0;2.6938,.311,0;-2.0413,6.7004,0;.0011,-3.0032,0;-5.8433,8.6444,0;1.5755,2.8233,0;1.9822,1.9098,0;3.5598,.811,0;-2.0464,4.9504,0;-1.0471,6.5928,0;3.0028,-2.2695,0;-2.8011,9.1858,0;.1743,3.8415,0;-.2392,4.7633,0;3.2858,-.5036,0;-1.8288,7.6847,0;4.4258,1.311,0;-2.0494,3.9504,0;.8674,-2.5037,0;-4.8491,8.5374,0;-.0529,6.4853,0;-3.04,-4.7567,0;-9.3336,9.0199,0;3.8411,5.193,0;3.2384,6.5659,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-8.4519,10.2327,0;-8.7301,7.6473,0;-.4337,.2487,0;-4.9274,5.4939,0;2.9587,3.9807,0;1.7427,6.7288,0;.868,1.0079,0;-3.43,5.3253,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-6.9559,10.0728,0;-7.2343,7.4853,0;-.4327,-1.2564,0;-5.5345,6.8712,0;.2509,-3.4364,0;-.2486,-2.5701,0;-5.7899,9.1415,0;-5.8968,8.1472,0;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;-2.5464,4.9519,0;-1.5464,4.9489,0;-1.1009,6.0957,0;-.9933,7.0899,0;4.4258,1.811,0;-2.4831,3.7017,0;
Duplicates	CHEMBL101508
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101508.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101508.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101508.sdf