CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193730 (2536266)

Formula C₄₈H₆₂N₂O₁₁S

MW 875.08

InChIKey XZSNQJRPBQAUAH-GRNVIRBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 62

Number_Rings 5

Number_Bonds 128

Rotat_Bonds 31

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.96

logP 7.3857

PSA 188.35

MR 240.361

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.67928

PM7_Total_Energy_ev -10529.05542

PM7_Electronic_Energy_ev -138779.37134

PM7_Dipole_Debye 5.91888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 806.43

PM7_COSMO_Volue_cubic_ang 1119.1

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 2.7972420233463033

OPENEYE_Name methyl 4-[2-[4-[[2-[[3-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carbonyl]amino]-2-methyl-phenyl]ethyl]benzoate

SMILES c1cc(cc(c1)COCCOCCOCCOCCOCCOCCO)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)Nc4ccc(c(c4)C)CCc5ccc(cc5)C(=O)OC

Canonical_SMILES OCCOCCOCCOCCOCCOCCOCc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)Nc1ccc(c(c1)C)CCc1ccc(cc1)C(=O)OC)CCC(C2)(C)C

InChI 1/C48H62N2O11S/c1-34-30-40(15-14-37(34)11-8-35-9-12-38(13-10-35)47(54)55-4)49-45(53)43-41-16-17-48(2,3)32-42(41)62-46(43)50-44(52)39-7-5-6-36(31-39)33-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-51/h5-7,9-10,12-15,30-31,51H,8,11,16-29,32-33H2,1-4H3,(H,49,53)(H,50,52)/f/h49-50H

InChI_3D 1S/C48H62N2O11S/c1-34-30-40(15-14-37(34)11-8-35-9-12-38(13-10-35)47(54)55-4)49-45(53)43-41-16-17-48(2,3)32-42(41)62-46(43)50-44(52)39-7-5-6-36(31-39)33-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-51/h5-7,9-10,12-15,30-31,51H,8,11,16-29,32-33H2,1-4H3,(H,49,53)(H,50,52)

AuxInfo 1/1/N:30,31,32,33,1,5,2,34,6,7,35,3,4,8,9,26,28,37,39,41,43,45,47,48,46,44,42,40,38,11,10,27,36,19,16,17,18,12,13,20,15,21,14,23,24,22,25,29,49,50,54,51,52,53,55,57,59,61,60,58,56,62/E:(2,3)(9,10)(12,13)/F:m/E:m/rA:124nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;s3d4;s2d10;;s14;s6d7;d5s10;s8;s11d18;s9d11;d15;d14;s13;s14;s12;s15;s21;s26;s27s28;s19;s29;s29;;s16;s18s34;s17;;;s37;s38;;;s41;s42;;;s45;s46;s20s24;s22s23;d23;d24;d25;s37;s25s33;s36s38;s39s41;s40s42;s43s45;s44s46;s47s48;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;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;s50;s54;/rC:7.287,2.2382,0;6.287,2.2338,0;5.4803,-8.8948,0;7.1304,-8.3587,0;7.7909,1.3685,0;5.1698,-7.9387,0;6.8199,-7.4027,0;3.9323,-4.1295,0;3.6217,-3.1735,0;6.2897,.4987,0;5.2718,-2.6374,0;6.4591,-9.0999,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.8379,-7.1879,0;7.2948,.4943,0;4.911,-4.3346,0;5.5824,-3.5934,0;4.2899,-2.4226,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;3.0028,-1.2636,0;6.9998,-10.7643,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;6.5602,-3.8028,0;-1.7228,.6985,0;-.605,2.6479,0;8.6471,-10.2291,0;5.529,-6.2368,0;5.22,-5.2857,0;7.7961,-.371,0;16.8196,-15.9458,0;8.7987,-2.1015,0;16.3183,-15.0806,0;9.3,-2.9668,0;15.3157,-13.35,0;10.3026,-4.6973,0;14.8144,-12.4848,0;10.8039,-5.5626,0;13.8118,-10.7542,0;11.8066,-7.2931,0;13.3105,-9.8889,0;12.3079,-8.1584,0;3.9809,-1.4715,0;4.2858,.5024,0;4.2857,2.2344,0;2.3336,-2.0067,0;6.3306,-11.5074,0;17.3209,-16.8111,0;7.9779,-10.9722,0;8.2974,-1.2363,0;15.817,-14.2153,0;9.8013,-3.8321,0;14.3131,-11.6195,0;11.3053,-6.4279,0;12.8092,-9.0237,0;2.6938,1.3169,0;7.5357,2.672,0;6.0363,2.6665,0;5.1463,-9.2668,0;7.6194,-8.4634,0;8.2909,1.3707,0;4.6804,-7.8362,0;7.1555,-7.0321,0;3.5982,-4.5016,0;3.1323,-3.071,0;6.039,.066,0;5.6075,-2.2669,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;6.6649,-3.3139,0;7.0491,-3.9075,0;6.4555,-4.2917,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.215,.6107,0;-1.0742,2.475,0;-.7779,3.1171,0;-.1358,2.8208,0;9.0187,-10.5637,0;8.2755,-9.8945,0;8.9817,-9.8576,0;5.0534,-6.3913,0;6.0045,-6.0823,0;5.6955,-5.1312,0;4.7445,-5.4402,0;8.2287,-.1203,0;7.3635,-.6216,0;17.2523,-15.6952,0;16.387,-16.1965,0;8.3661,-2.3522,0;9.2314,-1.8509,0;15.8857,-15.3312,0;16.7509,-14.8299,0;9.7327,-2.7161,0;8.8674,-3.2174,0;15.7483,-13.0994,0;14.8831,-13.6007,0;9.87,-4.948,0;10.7353,-4.4467,0;14.3818,-12.7354,0;15.247,-12.2341,0;11.2366,-5.3119,0;10.3713,-5.8133,0;14.2444,-10.5036,0;13.3791,-11.0049,0;11.3739,-7.5438,0;12.2392,-7.0425,0;12.8778,-10.1396,0;13.7431,-9.6383,0;12.7405,-7.9078,0;11.8752,-8.4091,0;4.3155,-1.1,0;4.5358,.0694,0;17.8209,-16.8104,0;

Duplicates CHEMBL5193730

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193730.sdf

Formula	C₄₈H₆₂N₂O₁₁S
MW	875.08
InChIKey	XZSNQJRPBQAUAH-GRNVIRBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	62
Number_Rings	5
Number_Bonds	128
Rotat_Bonds	31
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.96
logP	7.3857
PSA	188.35
MR	240.361
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.67928
PM7_Total_Energy_ev	-10529.05542
PM7_Electronic_Energy_ev	-138779.37134
PM7_Dipole_Debye	5.91888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	806.43
PM7_COSMO_Volue_cubic_ang	1119.1
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	2.7972420233463033
OPENEYE_Name	methyl 4-[2-[4-[[2-[[3-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carbonyl]amino]-2-methyl-phenyl]ethyl]benzoate
SMILES	c1cc(cc(c1)COCCOCCOCCOCCOCCOCCO)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)Nc4ccc(c(c4)C)CCc5ccc(cc5)C(=O)OC
Canonical_SMILES	OCCOCCOCCOCCOCCOCCOCc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)Nc1ccc(c(c1)C)CCc1ccc(cc1)C(=O)OC)CCC(C2)(C)C
InChI	1/C48H62N2O11S/c1-34-30-40(15-14-37(34)11-8-35-9-12-38(13-10-35)47(54)55-4)49-45(53)43-41-16-17-48(2,3)32-42(41)62-46(43)50-44(52)39-7-5-6-36(31-39)33-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-51/h5-7,9-10,12-15,30-31,51H,8,11,16-29,32-33H2,1-4H3,(H,49,53)(H,50,52)/f/h49-50H
InChI_3D	1S/C48H62N2O11S/c1-34-30-40(15-14-37(34)11-8-35-9-12-38(13-10-35)47(54)55-4)49-45(53)43-41-16-17-48(2,3)32-42(41)62-46(43)50-44(52)39-7-5-6-36(31-39)33-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-51/h5-7,9-10,12-15,30-31,51H,8,11,16-29,32-33H2,1-4H3,(H,49,53)(H,50,52)
AuxInfo	1/1/N:30,31,32,33,1,5,2,34,6,7,35,3,4,8,9,26,28,37,39,41,43,45,47,48,46,44,42,40,38,11,10,27,36,19,16,17,18,12,13,20,15,21,14,23,24,22,25,29,49,50,54,51,52,53,55,57,59,61,60,58,56,62/E:(2,3)(9,10)(12,13)/F:m/E:m/rA:124nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;s3d4;s2d10;;s14;s6d7;d5s10;s8;s11d18;s9d11;d15;d14;s13;s14;s12;s15;s21;s26;s27s28;s19;s29;s29;;s16;s18s34;s17;;;s37;s38;;;s41;s42;;;s45;s46;s20s24;s22s23;d23;d24;d25;s37;s25s33;s36s38;s39s41;s40s42;s43s45;s44s46;s47s48;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;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;s50;s54;/rC:7.287,2.2382,0;6.287,2.2338,0;5.4803,-8.8948,0;7.1304,-8.3587,0;7.7909,1.3685,0;5.1698,-7.9387,0;6.8199,-7.4027,0;3.9323,-4.1295,0;3.6217,-3.1735,0;6.2897,.4987,0;5.2718,-2.6374,0;6.4591,-9.0999,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.8379,-7.1879,0;7.2948,.4943,0;4.911,-4.3346,0;5.5824,-3.5934,0;4.2899,-2.4226,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;3.0028,-1.2636,0;6.9998,-10.7643,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;6.5602,-3.8028,0;-1.7228,.6985,0;-.605,2.6479,0;8.6471,-10.2291,0;5.529,-6.2368,0;5.22,-5.2857,0;7.7961,-.371,0;16.8196,-15.9458,0;8.7987,-2.1015,0;16.3183,-15.0806,0;9.3,-2.9668,0;15.3157,-13.35,0;10.3026,-4.6973,0;14.8144,-12.4848,0;10.8039,-5.5626,0;13.8118,-10.7542,0;11.8066,-7.2931,0;13.3105,-9.8889,0;12.3079,-8.1584,0;3.9809,-1.4715,0;4.2858,.5024,0;4.2857,2.2344,0;2.3336,-2.0067,0;6.3306,-11.5074,0;17.3209,-16.8111,0;7.9779,-10.9722,0;8.2974,-1.2363,0;15.817,-14.2153,0;9.8013,-3.8321,0;14.3131,-11.6195,0;11.3053,-6.4279,0;12.8092,-9.0237,0;2.6938,1.3169,0;7.5357,2.672,0;6.0363,2.6665,0;5.1463,-9.2668,0;7.6194,-8.4634,0;8.2909,1.3707,0;4.6804,-7.8362,0;7.1555,-7.0321,0;3.5982,-4.5016,0;3.1323,-3.071,0;6.039,.066,0;5.6075,-2.2669,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;6.6649,-3.3139,0;7.0491,-3.9075,0;6.4555,-4.2917,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.215,.6107,0;-1.0742,2.475,0;-.7779,3.1171,0;-.1358,2.8208,0;9.0187,-10.5637,0;8.2755,-9.8945,0;8.9817,-9.8576,0;5.0534,-6.3913,0;6.0045,-6.0823,0;5.6955,-5.1312,0;4.7445,-5.4402,0;8.2287,-.1203,0;7.3635,-.6216,0;17.2523,-15.6952,0;16.387,-16.1965,0;8.3661,-2.3522,0;9.2314,-1.8509,0;15.8857,-15.3312,0;16.7509,-14.8299,0;9.7327,-2.7161,0;8.8674,-3.2174,0;15.7483,-13.0994,0;14.8831,-13.6007,0;9.87,-4.948,0;10.7353,-4.4467,0;14.3818,-12.7354,0;15.247,-12.2341,0;11.2366,-5.3119,0;10.3713,-5.8133,0;14.2444,-10.5036,0;13.3791,-11.0049,0;11.3739,-7.5438,0;12.2392,-7.0425,0;12.8778,-10.1396,0;13.7431,-9.6383,0;12.7405,-7.9078,0;11.8752,-8.4091,0;4.3155,-1.1,0;4.5358,.0694,0;17.8209,-16.8104,0;
Duplicates	CHEMBL5193730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193730.sdf