CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196753 (2539577)

Formula C₄₆H₅₈N₂O₁₁S

MW 847.03

InChIKey CRXWNCPDSHTGLT-WFSYQJDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 60

Number_Rings 5

Number_Bonds 122

Rotat_Bonds 30

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.6

logP 6.9395

PSA 188.35

MR 231.029

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.43741

PM7_Total_Energy_ev -10229.18896

PM7_Electronic_Energy_ev -125322.9889

PM7_Dipole_Debye 4.92054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 781.74

PM7_COSMO_Volue_cubic_ang 1047.66

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.896669896640827

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

SMILES c1cc(cc(c1)OCCOCCOCCOCCOCCOCCO)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)Nc4ccc(cc4)CCc5ccc(cc5)C(=O)OC

Canonical_SMILES OCCOCCOCCOCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)OC)CCC(C2)(C)C

InChI 1/C46H58N2O11S/c1-46(2)18-17-39-40(32-46)60-44(41(39)43(51)47-37-15-11-34(12-16-37)8-7-33-9-13-35(14-10-33)45(52)53-3)48-42(50)36-5-4-6-38(31-36)59-30-29-58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-49/h4-6,9-16,31,49H,7-8,17-30,32H2,1-3H3,(H,47,51)(H,48,50)/f/h47-48H

InChI_3D 1S/C46H58N2O11S/c1-46(2)18-17-39-40(32-46)60-44(41(39)43(51)47-37-15-11-34(12-16-37)8-7-33-9-13-35(14-10-33)45(52)53-3)48-42(50)36-5-4-6-38(31-36)59-30-29-58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-49/h4-6,9-16,31,49H,7-8,17-30,32H2,1-3H3,(H,47,51)(H,48,50)

AuxInfo 1/1/N:30,31,32,1,2,11,33,34,5,6,7,8,3,4,9,10,26,28,35,37,39,41,43,45,46,44,42,40,38,36,12,27,17,18,13,14,19,20,16,21,15,23,24,22,25,29,47,48,52,49,50,51,54,55,57,59,58,56,53,60/E:(1,2)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:118nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;;s15;s5d6;s7d8;s9d10;d11s12;d16;d15;s14;s15;s13;s16;s21;s26;s27s28;s29;s29;;s17;s18s33;;;s35;s36;;;s39;s40;;;s43;s44;s19s24;s22s23;d23;d24;d25;s35;s20s36;s25s32;s37s39;s38s40;s41s43;s42s44;s45s46;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;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;s48;s52;/rC:7.287,2.2382,0;6.287,2.2338,0;5.4803,-8.8948,0;7.1304,-8.3587,0;5.1698,-7.9387,0;6.8199,-7.4027,0;3.9323,-4.1295,0;5.5824,-3.5934,0;3.6217,-3.1735,0;5.2718,-2.6374,0;7.7909,1.3685,0;6.2897,.4987,0;6.4591,-9.0999,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.8379,-7.1879,0;4.911,-4.3346,0;4.2899,-2.4226,0;7.2948,.4943,0;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;-1.7228,.6985,0;-.605,2.6479,0;8.6471,-10.2291,0;5.529,-6.2368,0;5.22,-5.2857,0;24.7961,-.3453,0;8.7961,-.3695,0;23.7961,-.3468,0;9.7961,-.368,0;21.7961,-.3498,0;11.7961,-.3649,0;20.7961,-.3514,0;12.7961,-.3634,0;18.7961,-.3544,0;14.7961,-.3604,0;17.7961,-.3559,0;15.7961,-.3589,0;3.9809,-1.4715,0;4.2858,.5024,0;4.2857,2.2344,0;2.3336,-2.0067,0;6.3306,-11.5074,0;25.7961,-.3438,0;7.7961,-.371,0;7.9779,-10.9722,0;22.7961,-.3483,0;10.7961,-.3665,0;19.7961,-.3529,0;13.7961,-.3619,0;16.7961,-.3574,0;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;4.6804,-7.8362,0;7.1555,-7.0321,0;3.5982,-4.5016,0;6.0713,-3.6981,0;3.1323,-3.071,0;5.6075,-2.2669,0;8.2909,1.3707,0;6.039,.066,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-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;24.7953,.1547,0;24.7968,-.8453,0;8.7969,-.8695,0;8.7953,.1305,0;23.7968,-.8468,0;23.7953,.1532,0;9.7953,.132,0;9.7969,-.868,0;21.7953,.1502,0;21.7968,-.8498,0;11.7969,-.8649,0;11.7953,.1351,0;20.7968,-.8514,0;20.7953,.1486,0;12.7953,.1366,0;12.7969,-.8634,0;18.7953,.1456,0;18.7968,-.8544,0;14.7969,-.8604,0;14.7953,.1396,0;17.7968,-.8559,0;17.7953,.1441,0;15.7953,.1411,0;15.7969,-.8589,0;4.3155,-1.1,0;4.5358,.0694,0;26.0454,.0896,0;

Duplicates CHEMBL5196753

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196753.sdf

Formula	C₄₆H₅₈N₂O₁₁S
MW	847.03
InChIKey	CRXWNCPDSHTGLT-WFSYQJDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	60
Number_Rings	5
Number_Bonds	122
Rotat_Bonds	30
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.6
logP	6.9395
PSA	188.35
MR	231.029
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.43741
PM7_Total_Energy_ev	-10229.18896
PM7_Electronic_Energy_ev	-125322.9889
PM7_Dipole_Debye	4.92054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	781.74
PM7_COSMO_Volue_cubic_ang	1047.66
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.896669896640827
OPENEYE_Name	methyl 4-[2-[4-[[2-[[3-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
SMILES	c1cc(cc(c1)OCCOCCOCCOCCOCCOCCO)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)Nc4ccc(cc4)CCc5ccc(cc5)C(=O)OC
Canonical_SMILES	OCCOCCOCCOCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)OC)CCC(C2)(C)C
InChI	1/C46H58N2O11S/c1-46(2)18-17-39-40(32-46)60-44(41(39)43(51)47-37-15-11-34(12-16-37)8-7-33-9-13-35(14-10-33)45(52)53-3)48-42(50)36-5-4-6-38(31-36)59-30-29-58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-49/h4-6,9-16,31,49H,7-8,17-30,32H2,1-3H3,(H,47,51)(H,48,50)/f/h47-48H
InChI_3D	1S/C46H58N2O11S/c1-46(2)18-17-39-40(32-46)60-44(41(39)43(51)47-37-15-11-34(12-16-37)8-7-33-9-13-35(14-10-33)45(52)53-3)48-42(50)36-5-4-6-38(31-36)59-30-29-58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-49/h4-6,9-16,31,49H,7-8,17-30,32H2,1-3H3,(H,47,51)(H,48,50)
AuxInfo	1/1/N:30,31,32,1,2,11,33,34,5,6,7,8,3,4,9,10,26,28,35,37,39,41,43,45,46,44,42,40,38,36,12,27,17,18,13,14,19,20,16,21,15,23,24,22,25,29,47,48,52,49,50,51,54,55,57,59,58,56,53,60/E:(1,2)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:118nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;;s15;s5d6;s7d8;s9d10;d11s12;d16;d15;s14;s15;s13;s16;s21;s26;s27s28;s29;s29;;s17;s18s33;;;s35;s36;;;s39;s40;;;s43;s44;s19s24;s22s23;d23;d24;d25;s35;s20s36;s25s32;s37s39;s38s40;s41s43;s42s44;s45s46;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;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;s48;s52;/rC:7.287,2.2382,0;6.287,2.2338,0;5.4803,-8.8948,0;7.1304,-8.3587,0;5.1698,-7.9387,0;6.8199,-7.4027,0;3.9323,-4.1295,0;5.5824,-3.5934,0;3.6217,-3.1735,0;5.2718,-2.6374,0;7.7909,1.3685,0;6.2897,.4987,0;6.4591,-9.0999,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.8379,-7.1879,0;4.911,-4.3346,0;4.2899,-2.4226,0;7.2948,.4943,0;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;-1.7228,.6985,0;-.605,2.6479,0;8.6471,-10.2291,0;5.529,-6.2368,0;5.22,-5.2857,0;24.7961,-.3453,0;8.7961,-.3695,0;23.7961,-.3468,0;9.7961,-.368,0;21.7961,-.3498,0;11.7961,-.3649,0;20.7961,-.3514,0;12.7961,-.3634,0;18.7961,-.3544,0;14.7961,-.3604,0;17.7961,-.3559,0;15.7961,-.3589,0;3.9809,-1.4715,0;4.2858,.5024,0;4.2857,2.2344,0;2.3336,-2.0067,0;6.3306,-11.5074,0;25.7961,-.3438,0;7.7961,-.371,0;7.9779,-10.9722,0;22.7961,-.3483,0;10.7961,-.3665,0;19.7961,-.3529,0;13.7961,-.3619,0;16.7961,-.3574,0;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;4.6804,-7.8362,0;7.1555,-7.0321,0;3.5982,-4.5016,0;6.0713,-3.6981,0;3.1323,-3.071,0;5.6075,-2.2669,0;8.2909,1.3707,0;6.039,.066,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-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;24.7953,.1547,0;24.7968,-.8453,0;8.7969,-.8695,0;8.7953,.1305,0;23.7968,-.8468,0;23.7953,.1532,0;9.7953,.132,0;9.7969,-.868,0;21.7953,.1502,0;21.7968,-.8498,0;11.7969,-.8649,0;11.7953,.1351,0;20.7968,-.8514,0;20.7953,.1486,0;12.7953,.1366,0;12.7969,-.8634,0;18.7953,.1456,0;18.7968,-.8544,0;14.7969,-.8604,0;14.7953,.1396,0;17.7968,-.8559,0;17.7953,.1441,0;15.7953,.1411,0;15.7969,-.8589,0;4.3155,-1.1,0;4.5358,.0694,0;26.0454,.0896,0;
Duplicates	CHEMBL5196753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196753.sdf