CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194272 (2536875)

Formula C₄₆H₃₈F₃N₇O₆S

MW 873.91

InChIKey MMKNPNDGKGECTI-UUYFXEEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 108

Rotat_Bonds 17

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 7.58

logP 8.0157

PSA 225.98

MR 230.716

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.11535

PM7_Total_Energy_ev -10809.26647

PM7_Electronic_Energy_ev -114939.25327

PM7_Dipole_Debye 7.90335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 789.72

PM7_COSMO_Volue_cubic_ang 990.37

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.094487838198054

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]pent-4-ynyl]benzamide

SMILES C(#CCCCNC(=O)c1ccc(cc1)c2c(c(c(s2)N)C(=O)c3ccccc3)c4cccc(c4)C(F)(F)F)c5ccc(cc5)Nc6c7c(ncn6)n(cn7)C8C(C(C(O8)CO)O)O

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

InChI 1/C46H38F3N7O6S/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,2,6,21,23,50H2,(H,51,61)(H,52,53,55)/f/h51,55H

InChI_3D 1S/C46H38F3N7O6S/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,2,6,21,23,50H2,(H,51,61)(H,52,53,55)/t33-,38-,39-,45-/m1/s1

AuxInfo 1/1/N:3,42,2,4,5,44,6,1,12,13,9,16,7,8,10,11,14,15,17,18,45,19,43,20,21,22,26,23,27,24,29,31,40,25,28,30,36,38,39,32,35,34,33,37,41,46,60,61,62,51,53,48,47,49,52,50,59,54,57,58,55,56,63/E:(4,5)(9,10)(13,14)(15,16)(17,18)(19,20)(47,48,49)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;d6;;;s4;d5;d10;s11;s6;d7;s8;;;;s1s7d8;s10d11;s9d19;s24;d12s13;s14d15;s25;d16s19;;s17d18;s23d25;d30;s30;d28;s26s28;s27;;s38;s38;s39;s2;s40;s42;s44;s29;d20s33;s20d34;d21s30;s21s33s41;s35;s31s34;s37s45;d36;d37;s40s41;s38;s39;s43;s46;s46;s46;s32s35;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s38;s39;s40;s41;s42;s42;s43;s43;s44;s44;s45;s45;s51;s51;s52;s53;s57;s58;s59;/rC:-3.4731,3.0052,0;-4.3391,3.5052,0;-16.926,10.1332,0;-16.5234,9.2178,0;-16.3392,10.943,0;-10.4048,10.8238,0;-2.61,1.5052,0;-1.7425,3.0077,0;-11.1462,10.1527,0;-10.4117,7.0129,0;-11.2792,5.5104,0;-15.5239,9.1111,0;-15.3397,10.8363,0;-9.5412,6.5103,0;-10.4087,5.0078,0;-9.4488,10.513,0;-1.7395,1.0026,0;-.872,2.5051,0;-9.9854,8.863,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6071,2.5052,0;-11.2763,6.5104,0;-10.9413,9.1739,0;-12.2439,8.0052,0;-14.9269,9.9198,0;-9.5353,5.5052,0;-13.2234,8.2138,0;-9.2343,9.531,0;.868,-.5079,0;-.866,1.5,0;-12.1424,7.0104,0;.868,-1.515,0;;-13.7266,7.3478,0;-13.9326,9.8137,0;-8.6693,5.0052,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-5.2052,4.0052,0;-.6605,-3.6225,0;-6.0712,4.5052,0;-6.9372,5.0052,0;-8.2834,9.2217,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-14.7213,7.2451,0;0,1,0;-7.8032,5.5052,0;-13.3435,10.6217,0;-8.6693,4.0052,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-7.9741,10.1727,0;-8.5926,8.2707,0;-7.3324,8.9124,0;-13.055,6.6007,0;-17.4232,10.1862,0;-16.8185,8.8142,0;-16.5425,11.3998,0;-10.5093,11.3128,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-11.6216,10.3074,0;-10.4125,7.5129,0;-11.7126,5.261,0;-15.3226,8.6534,0;-15.0464,11.2412,0;-9.1089,6.7616,0;-10.4102,4.5078,0;-9.0782,10.8485,0;-1.7409,.5026,0;-.4397,2.7564,0;-9.8831,8.3736,0;-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;-5.4552,3.5722,0;-4.9552,4.4382,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-6.3212,4.0722,0;-5.8212,4.9382,0;-7.1872,4.5722,0;-6.6872,5.4382,0;-14.9255,6.7887,0;-15.0145,7.6501,0;.433,1.25,0;-7.8032,6.0052,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL5194272

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194272.sdf

Formula	C₄₆H₃₈F₃N₇O₆S
MW	873.91
InChIKey	MMKNPNDGKGECTI-UUYFXEEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	108
Rotat_Bonds	17
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	7.58
logP	8.0157
PSA	225.98
MR	230.716
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.11535
PM7_Total_Energy_ev	-10809.26647
PM7_Electronic_Energy_ev	-114939.25327
PM7_Dipole_Debye	7.90335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	789.72
PM7_COSMO_Volue_cubic_ang	990.37
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.094487838198054
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]pent-4-ynyl]benzamide
SMILES	C(#CCCCNC(=O)c1ccc(cc1)c2c(c(c(s2)N)C(=O)c3ccccc3)c4cccc(c4)C(F)(F)F)c5ccc(cc5)Nc6c7c(ncn6)n(cn7)C8C(C(C(O8)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2Nc1ccc(cc1)C#CCCCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N
InChI	1/C46H38F3N7O6S/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,2,6,21,23,50H2,(H,51,61)(H,52,53,55)/f/h51,55H
InChI_3D	1S/C46H38F3N7O6S/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,2,6,21,23,50H2,(H,51,61)(H,52,53,55)/t33-,38-,39-,45-/m1/s1
AuxInfo	1/1/N:3,42,2,4,5,44,6,1,12,13,9,16,7,8,10,11,14,15,17,18,45,19,43,20,21,22,26,23,27,24,29,31,40,25,28,30,36,38,39,32,35,34,33,37,41,46,60,61,62,51,53,48,47,49,52,50,59,54,57,58,55,56,63/E:(4,5)(9,10)(13,14)(15,16)(17,18)(19,20)(47,48,49)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;d6;;;s4;d5;d10;s11;s6;d7;s8;;;;s1s7d8;s10d11;s9d19;s24;d12s13;s14d15;s25;d16s19;;s17d18;s23d25;d30;s30;d28;s26s28;s27;;s38;s38;s39;s2;s40;s42;s44;s29;d20s33;s20d34;d21s30;s21s33s41;s35;s31s34;s37s45;d36;d37;s40s41;s38;s39;s43;s46;s46;s46;s32s35;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s38;s39;s40;s41;s42;s42;s43;s43;s44;s44;s45;s45;s51;s51;s52;s53;s57;s58;s59;/rC:-3.4731,3.0052,0;-4.3391,3.5052,0;-16.926,10.1332,0;-16.5234,9.2178,0;-16.3392,10.943,0;-10.4048,10.8238,0;-2.61,1.5052,0;-1.7425,3.0077,0;-11.1462,10.1527,0;-10.4117,7.0129,0;-11.2792,5.5104,0;-15.5239,9.1111,0;-15.3397,10.8363,0;-9.5412,6.5103,0;-10.4087,5.0078,0;-9.4488,10.513,0;-1.7395,1.0026,0;-.872,2.5051,0;-9.9854,8.863,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6071,2.5052,0;-11.2763,6.5104,0;-10.9413,9.1739,0;-12.2439,8.0052,0;-14.9269,9.9198,0;-9.5353,5.5052,0;-13.2234,8.2138,0;-9.2343,9.531,0;.868,-.5079,0;-.866,1.5,0;-12.1424,7.0104,0;.868,-1.515,0;;-13.7266,7.3478,0;-13.9326,9.8137,0;-8.6693,5.0052,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-5.2052,4.0052,0;-.6605,-3.6225,0;-6.0712,4.5052,0;-6.9372,5.0052,0;-8.2834,9.2217,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-14.7213,7.2451,0;0,1,0;-7.8032,5.5052,0;-13.3435,10.6217,0;-8.6693,4.0052,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-7.9741,10.1727,0;-8.5926,8.2707,0;-7.3324,8.9124,0;-13.055,6.6007,0;-17.4232,10.1862,0;-16.8185,8.8142,0;-16.5425,11.3998,0;-10.5093,11.3128,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-11.6216,10.3074,0;-10.4125,7.5129,0;-11.7126,5.261,0;-15.3226,8.6534,0;-15.0464,11.2412,0;-9.1089,6.7616,0;-10.4102,4.5078,0;-9.0782,10.8485,0;-1.7409,.5026,0;-.4397,2.7564,0;-9.8831,8.3736,0;-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;-5.4552,3.5722,0;-4.9552,4.4382,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-6.3212,4.0722,0;-5.8212,4.9382,0;-7.1872,4.5722,0;-6.6872,5.4382,0;-14.9255,6.7887,0;-15.0145,7.6501,0;.433,1.25,0;-7.8032,6.0052,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL5194272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194272.sdf