CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101735 (1870)

Formula C₄₁H₄₀O₁₁

MW 708.76

InChIKey XNXWSVXILZODQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 21

Unbranched_Chain 4

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 5.08

logP 5.7137

PSA 154.89

MR 187.829

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.68134

PM7_Total_Energy_ev -8822.77447

PM7_Electronic_Energy_ev -104882.8248

PM7_Dipole_Debye 7.56809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 592.86

PM7_COSMO_Volue_cubic_ang 863.44

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.1719452651973845

OPENEYE_Name [(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 8-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-6-oxo-octanoate

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

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

InChI 1/C41H40O11/c42-25-40(31-16-9-18-33(36(31)38(46)51-40)48-23-28-11-3-1-4-12-28)22-21-30(44)15-7-8-20-35(45)50-27-41(26-43)32-17-10-19-34(37(32)39(47)52-41)49-24-29-13-5-2-6-14-29/h1-6,9-14,16-19,42-43H,7-8,15,20-27H2

InChI_3D 1S/C41H40O11/c42-25-40(31-16-9-18-33(36(31)38(46)51-40)48-23-28-11-3-1-4-12-28)22-21-30(44)15-7-8-20-35(45)50-27-41(26-43)32-17-10-19-34(37(32)39(47)52-41)49-24-29-13-5-2-6-14-29/h1-6,9-14,16-19,42-43H,7-8,15,20-27H2/t40-,41+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,48,49,44,45,42,43,50,51,52,46,47/E:(3,4)(5,6)(11,12)(13,14)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35s40;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;s48;s49;/rC:-2.6068,-4.5069,0;-13.5009,2.8789,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-13.0974,1.9639,0;-12.9149,3.6892,0;;-8.7426,4.9923,0;.868,.5079,0;-7.7418,4.8929,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-12.0978,1.8581,0;-11.9153,3.5835,0;0,-1.0058,0;-9.3339,4.1787,0;1.736,-1.0071,0;-7.9303,3.1571,0;1.736,0,0;-7.3382,3.9718,0;-.8652,-3.5027,0;-11.5016,2.6674,0;.868,-1.5037,0;-8.9244,3.2656,0;2.6938,-1.3184,0;-7.3385,2.3422,0;1.1688,3.7369,0;-3.8037,4.26,0;2.6938,.311,0;-6.3806,3.6603,0;.0011,-3.0032,0;-10.5072,2.5622,0;1.5755,2.8233,0;.1743,3.8415,0;-2.8092,4.1554,0;1.9822,1.9098,0;3.5598,.811,0;-6.0164,5.372,0;-5.3861,3.5557,0;-.8202,3.9462,0;-1.8147,4.0508,0;3.0028,-2.2695,0;-7.6476,1.3912,0;1.7567,4.5459,0;-4.2104,5.1736,0;3.2858,-.5036,0;-6.3806,2.6533,0;4.4258,1.311,0;-5.8083,6.3501,0;.8674,-2.5037,0;-9.5127,2.457,0;-4.3916,3.4511,0;-3.04,-4.7567,0;-13.9981,2.9315,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-13.3921,1.56,0;-13.1186,4.1458,0;-.4337,.2487,0;-8.9472,5.4485,0;.868,1.0079,0;-7.4479,5.2974,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-11.8961,1.4006,0;-11.6223,3.9887,0;-.4327,-1.2564,0;-9.8312,4.2303,0;.2509,-3.4364,0;-.2486,-2.5701,0;-10.5598,2.065,0;-10.4546,3.0594,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-2.7569,4.6527,0;-2.8615,3.6581,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-6.5055,5.476,0;-5.5274,5.2679,0;-5.3338,4.0529,0;-5.4384,3.0584,0;-.8725,3.4489,0;-.7679,4.4434,0;-1.7624,4.548,0;-1.867,3.5535,0;4.4258,1.811,0;-6.1798,6.6847,0;

Duplicates CHEMBL101735

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101735.sdf

Formula	C₄₁H₄₀O₁₁
MW	708.76
InChIKey	XNXWSVXILZODQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	21
Unbranched_Chain	4
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	5.08
logP	5.7137
PSA	154.89
MR	187.829
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.68134
PM7_Total_Energy_ev	-8822.77447
PM7_Electronic_Energy_ev	-104882.8248
PM7_Dipole_Debye	7.56809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	592.86
PM7_COSMO_Volue_cubic_ang	863.44
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.1719452651973845
OPENEYE_Name	[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]methyl 8-[(1~{R})-4-benzyloxy-1-(hydroxymethyl)-3-oxo-isobenzofuran-1-yl]-6-oxo-octanoate
SMILES	c1ccc(cc1)COc2cccc3c2C(=O)OC3(CCC(=O)CCCCC(=O)OCC4(c5cccc(c5C(=O)O4)OCc6ccccc6)CO)CO
Canonical_SMILES	OC[C@]1(CCC(=O)CCCCC(=O)OC[C@@]2(CO)OC(=O)c3c2cccc3OCc2ccccc2)OC(=O)c2c1cccc2OCc1ccccc1
InChI	1/C41H40O11/c42-25-40(31-16-9-18-33(36(31)38(46)51-40)48-23-28-11-3-1-4-12-28)22-21-30(44)15-7-8-20-35(45)50-27-41(26-43)32-17-10-19-34(37(32)39(47)52-41)49-24-29-13-5-2-6-14-29/h1-6,9-14,16-19,42-43H,7-8,15,20-27H2
InChI_3D	1S/C41H40O11/c42-25-40(31-16-9-18-33(36(31)38(46)51-40)48-23-28-11-3-1-4-12-28)22-21-30(44)15-7-8-20-35(45)50-27-41(26-43)32-17-10-19-34(37(32)39(47)52-41)49-24-29-13-5-2-6-14-29/h1-6,9-14,16-19,42-43H,7-8,15,20-27H2/t40-,41+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,40,41,7,8,11,12,13,14,34,9,10,15,16,35,33,36,31,32,37,38,39,21,22,27,19,20,23,24,28,17,18,25,26,29,30,48,49,44,45,42,43,50,51,52,46,47/E:(3,4)(5,6)(11,12)(13,14)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35s40;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;s48;s49;/rC:-2.6068,-4.5069,0;-13.5009,2.8789,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-13.0974,1.9639,0;-12.9149,3.6892,0;;-8.7426,4.9923,0;.868,.5079,0;-7.7418,4.8929,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;-12.0978,1.8581,0;-11.9153,3.5835,0;0,-1.0058,0;-9.3339,4.1787,0;1.736,-1.0071,0;-7.9303,3.1571,0;1.736,0,0;-7.3382,3.9718,0;-.8652,-3.5027,0;-11.5016,2.6674,0;.868,-1.5037,0;-8.9244,3.2656,0;2.6938,-1.3184,0;-7.3385,2.3422,0;1.1688,3.7369,0;-3.8037,4.26,0;2.6938,.311,0;-6.3806,3.6603,0;.0011,-3.0032,0;-10.5072,2.5622,0;1.5755,2.8233,0;.1743,3.8415,0;-2.8092,4.1554,0;1.9822,1.9098,0;3.5598,.811,0;-6.0164,5.372,0;-5.3861,3.5557,0;-.8202,3.9462,0;-1.8147,4.0508,0;3.0028,-2.2695,0;-7.6476,1.3912,0;1.7567,4.5459,0;-4.2104,5.1736,0;3.2858,-.5036,0;-6.3806,2.6533,0;4.4258,1.311,0;-5.8083,6.3501,0;.8674,-2.5037,0;-9.5127,2.457,0;-4.3916,3.4511,0;-3.04,-4.7567,0;-13.9981,2.9315,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-13.3921,1.56,0;-13.1186,4.1458,0;-.4337,.2487,0;-8.9472,5.4485,0;.868,1.0079,0;-7.4479,5.2974,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;-11.8961,1.4006,0;-11.6223,3.9887,0;-.4327,-1.2564,0;-9.8312,4.2303,0;.2509,-3.4364,0;-.2486,-2.5701,0;-10.5598,2.065,0;-10.4546,3.0594,0;2.0323,3.0267,0;1.1187,2.62,0;.122,3.3443,0;.2266,4.3388,0;-2.7569,4.6527,0;-2.8615,3.6581,0;1.5254,1.7064,0;2.4389,2.1131,0;3.3098,1.244,0;3.8098,.378,0;-6.5055,5.476,0;-5.5274,5.2679,0;-5.3338,4.0529,0;-5.4384,3.0584,0;-.8725,3.4489,0;-.7679,4.4434,0;-1.7624,4.548,0;-1.867,3.5535,0;4.4258,1.811,0;-6.1798,6.6847,0;
Duplicates	CHEMBL101735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101735.sdf