CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187085 (2528971)

Formula C₄₆H₄₂F₃N₇O₆S

MW 877.94

InChIKey BBLILVUNGQIPRM-UUYFXEEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 112

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 7.71

logP 8.5968

PSA 225.98

MR 232.554

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.19309

PM7_Total_Energy_ev -10865.12267

PM7_Electronic_Energy_ev -143478.52371

PM7_Dipole_Debye 6.05812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 648.07

PM7_COSMO_Volue_cubic_ang 1007.33

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 2.706948158788195

OPENEYE_Name 4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]-2-thienyl]-~{N}-[5-[4-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]phenyl]pentyl]benzamide

SMILES c1ccc(cc1)C(=O)c2c(c(sc2N)c3ccc(cc3)C(=O)NCCCCCc4ccc(cc4)Nc5c6c(ncn5)n(cn6)C7C(C(C(O7)CO)O)O)c8cccc(c8)C(F)(F)F

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2Nc1ccc(cc1)CCCCCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N

InChI 1/C46H42F3N7O6S/c47-46(48,49)31-12-7-11-30(22-31)34-35(37(58)27-9-4-1-5-10-27)41(50)63-40(34)28-15-17-29(18-16-28)44(61)51-21-6-2-3-8-26-13-19-32(20-14-26)55-42-36-43(53-24-52-42)56(25-54-36)45-39(60)38(59)33(23-57)62-45/h1,4-5,7,9-20,22,24-25,33,38-39,45,57,59-60H,2-3,6,8,21,23,50H2,(H,51,61)(H,52,53,55)/f/h51,55H

InChI_3D 1S/C46H42F3N7O6S/c47-46(48,49)31-12-7-11-30(22-31)34-35(37(58)27-9-4-1-5-10-27)41(50)63-40(34)28-15-17-29(18-16-28)44(61)51-21-6-2-3-8-26-13-19-32(20-14-26)55-42-36-43(53-24-52-42)56(25-54-36)45-39(60)38(59)33(23-57)62-45/h1,4-5,7,9-20,22,24-25,33,38-39,45,57,59-60H,2-3,6,8,21,23,50H2,(H,51,61)(H,52,53,55)/t33-,38-,39-,45-/m1/s1

AuxInfo 1/1/N:1,43,42,2,3,44,4,40,8,9,5,12,13,14,6,7,10,11,15,16,45,17,41,18,19,26,23,20,24,21,27,29,38,22,25,28,34,36,37,30,33,32,31,35,39,46,60,61,62,51,53,48,47,49,52,50,59,54,57,58,55,56,63/E:(4,5)(9,10)(13,14)(15,16)(17,18)(19,20)(47,48,49)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;;d13;s14;;;;s6d7;s5d17;s21;d8s9;s10d11;s22;s13d14;d12s17;;s15d16;s20d22;d28;s28;d25;s23s25;s24;;s36;s36;s37;s26;s38;s40;s42;s43;s44;s27;d18s31;s18d32;d19s28;s19s31s39;s33;s29s32;s35s45;d34;d35;s38s39;s36;s37;s41;s46;s46;s46;s30s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s51;s51;s52;s53;s57;s58;s59;/rC:-16.06,11.6332,0;-15.6574,10.7178,0;-15.4732,12.443,0;-9.5387,12.3238,0;-10.2801,11.6527,0;-10.4132,7.0104,0;-9.5457,8.5129,0;-14.6578,10.6111,0;-14.4737,12.3363,0;-9.5427,6.5078,0;-8.6752,8.0103,0;-8.5828,12.013,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;-9.1194,10.363,0;-.868,-1.5137,0;2.4178,-1.0115,0;-10.4103,8.0104,0;-10.0753,10.6739,0;-11.3778,9.5052,0;-14.0609,11.4198,0;-8.6693,7.0052,0;-12.3574,9.7138,0;-2.6071,2.5052,0;-8.3683,11.031,0;.868,-.5079,0;-.866,1.5,0;-11.2763,8.5104,0;.868,-1.515,0;;-12.8606,8.8478,0;-13.0666,11.3136,0;-7.8032,6.5052,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.4731,3.0052,0;-.6605,-3.6225,0;-4.3391,3.5052,0;-5.2052,4.0052,0;-6.0712,4.5052,0;-6.9372,5.0052,0;-7.4173,10.7217,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-13.8553,8.7451,0;0,1,0;-7.8032,5.5052,0;-12.4775,12.1217,0;-6.9372,7.0052,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-7.1081,11.6727,0;-7.7266,9.7707,0;-6.4664,10.4124,0;-12.189,8.1007,0;-16.5571,11.6862,0;-15.9525,10.3142,0;-15.6765,12.8998,0;-9.6433,12.8128,0;-10.7556,11.8074,0;-10.8466,6.761,0;-9.5464,9.0129,0;-14.4566,10.1534,0;-14.1803,12.7412,0;-9.5442,6.0078,0;-8.2429,8.2616,0;-8.2121,12.3485,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;-9.017,9.8736,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-3.2231,3.4382,0;-3.7231,2.5722,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-4.0891,3.9382,0;-4.5891,3.0722,0;-4.9552,4.4382,0;-5.4552,3.5722,0;-5.8212,4.9382,0;-6.3212,4.0722,0;-6.6872,5.4382,0;-7.1872,4.5722,0;-14.1485,9.1501,0;-14.0595,8.2887,0;.433,1.25,0;-8.2362,5.2552,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL5187085

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187085.sdf

Formula	C₄₆H₄₂F₃N₇O₆S
MW	877.94
InChIKey	BBLILVUNGQIPRM-UUYFXEEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	112
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	7.71
logP	8.5968
PSA	225.98
MR	232.554
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.19309
PM7_Total_Energy_ev	-10865.12267
PM7_Electronic_Energy_ev	-143478.52371
PM7_Dipole_Debye	6.05812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	648.07
PM7_COSMO_Volue_cubic_ang	1007.33
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	2.706948158788195
OPENEYE_Name	4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]-2-thienyl]-~{N}-[5-[4-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]phenyl]pentyl]benzamide
SMILES	c1ccc(cc1)C(=O)c2c(c(sc2N)c3ccc(cc3)C(=O)NCCCCCc4ccc(cc4)Nc5c6c(ncn5)n(cn6)C7C(C(C(O7)CO)O)O)c8cccc(c8)C(F)(F)F
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2Nc1ccc(cc1)CCCCCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N
InChI	1/C46H42F3N7O6S/c47-46(48,49)31-12-7-11-30(22-31)34-35(37(58)27-9-4-1-5-10-27)41(50)63-40(34)28-15-17-29(18-16-28)44(61)51-21-6-2-3-8-26-13-19-32(20-14-26)55-42-36-43(53-24-52-42)56(25-54-36)45-39(60)38(59)33(23-57)62-45/h1,4-5,7,9-20,22,24-25,33,38-39,45,57,59-60H,2-3,6,8,21,23,50H2,(H,51,61)(H,52,53,55)/f/h51,55H
InChI_3D	1S/C46H42F3N7O6S/c47-46(48,49)31-12-7-11-30(22-31)34-35(37(58)27-9-4-1-5-10-27)41(50)63-40(34)28-15-17-29(18-16-28)44(61)51-21-6-2-3-8-26-13-19-32(20-14-26)55-42-36-43(53-24-52-42)56(25-54-36)45-39(60)38(59)33(23-57)62-45/h1,4-5,7,9-20,22,24-25,33,38-39,45,57,59-60H,2-3,6,8,21,23,50H2,(H,51,61)(H,52,53,55)/t33-,38-,39-,45-/m1/s1
AuxInfo	1/1/N:1,43,42,2,3,44,4,40,8,9,5,12,13,14,6,7,10,11,15,16,45,17,41,18,19,26,23,20,24,21,27,29,38,22,25,28,34,36,37,30,33,32,31,35,39,46,60,61,62,51,53,48,47,49,52,50,59,54,57,58,55,56,63/E:(4,5)(9,10)(13,14)(15,16)(17,18)(19,20)(47,48,49)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;;d13;s14;;;;s6d7;s5d17;s21;d8s9;s10d11;s22;s13d14;d12s17;;s15d16;s20d22;d28;s28;d25;s23s25;s24;;s36;s36;s37;s26;s38;s40;s42;s43;s44;s27;d18s31;s18d32;d19s28;s19s31s39;s33;s29s32;s35s45;d34;d35;s38s39;s36;s37;s41;s46;s46;s46;s30s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s51;s51;s52;s53;s57;s58;s59;/rC:-16.06,11.6332,0;-15.6574,10.7178,0;-15.4732,12.443,0;-9.5387,12.3238,0;-10.2801,11.6527,0;-10.4132,7.0104,0;-9.5457,8.5129,0;-14.6578,10.6111,0;-14.4737,12.3363,0;-9.5427,6.5078,0;-8.6752,8.0103,0;-8.5828,12.013,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;-9.1194,10.363,0;-.868,-1.5137,0;2.4178,-1.0115,0;-10.4103,8.0104,0;-10.0753,10.6739,0;-11.3778,9.5052,0;-14.0609,11.4198,0;-8.6693,7.0052,0;-12.3574,9.7138,0;-2.6071,2.5052,0;-8.3683,11.031,0;.868,-.5079,0;-.866,1.5,0;-11.2763,8.5104,0;.868,-1.515,0;;-12.8606,8.8478,0;-13.0666,11.3136,0;-7.8032,6.5052,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.4731,3.0052,0;-.6605,-3.6225,0;-4.3391,3.5052,0;-5.2052,4.0052,0;-6.0712,4.5052,0;-6.9372,5.0052,0;-7.4173,10.7217,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-13.8553,8.7451,0;0,1,0;-7.8032,5.5052,0;-12.4775,12.1217,0;-6.9372,7.0052,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-7.1081,11.6727,0;-7.7266,9.7707,0;-6.4664,10.4124,0;-12.189,8.1007,0;-16.5571,11.6862,0;-15.9525,10.3142,0;-15.6765,12.8998,0;-9.6433,12.8128,0;-10.7556,11.8074,0;-10.8466,6.761,0;-9.5464,9.0129,0;-14.4566,10.1534,0;-14.1803,12.7412,0;-9.5442,6.0078,0;-8.2429,8.2616,0;-8.2121,12.3485,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;-9.017,9.8736,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-3.2231,3.4382,0;-3.7231,2.5722,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-4.0891,3.9382,0;-4.5891,3.0722,0;-4.9552,4.4382,0;-5.4552,3.5722,0;-5.8212,4.9382,0;-6.3212,4.0722,0;-6.6872,5.4382,0;-7.1872,4.5722,0;-14.1485,9.1501,0;-14.0595,8.2887,0;.433,1.25,0;-8.2362,5.2552,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL5187085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187085.sdf