CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195260 (2537955)

Formula C₄₅H₄₀F₃N₇O₆S

MW 863.91

InChIKey HBTYNJANUCODBD-UFPPRFCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 62

Number_Rings 8

Number_Bonds 109

Rotat_Bonds 18

Unbranched_Chain 3

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 6.86

logP 7.3375

PSA 225.98

MR 227.189

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.76811

PM7_Total_Energy_ev -10715.08873

PM7_Electronic_Energy_ev -140663.86705

PM7_Dipole_Debye 6.37885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 623.28

PM7_COSMO_Volue_cubic_ang 1015.52

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.7727359242650724

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

SMILES c1ccc(cc1)C(=O)c2c(c(sc2N)c3ccc(cc3)C(=O)NCCc4ccc(cc4)CCNc5c6c(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)n1cnc2c1ncnc2NCCc1ccc(cc1)CCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N

InChI 1/C45H40F3N7O6S/c46-45(47,48)31-8-4-7-30(21-31)33-34(36(57)27-5-2-1-3-6-27)40(49)62-39(33)28-13-15-29(16-14-28)43(60)51-20-18-26-11-9-25(10-12-26)17-19-50-41-35-42(53-23-52-41)55(24-54-35)44-38(59)37(58)32(22-56)61-44/h1-16,21,23-24,32,37-38,44,56,58-59H,17-20,22,49H2,(H,51,60)(H,50,52,53)/f/h50-51H

InChI_3D 1S/C45H40F3N7O6S/c46-45(47,48)31-8-4-7-30(21-31)33-34(36(57)27-5-2-1-3-6-27)40(49)62-39(33)28-13-15-29(16-14-28)43(60)51-20-18-26-11-9-25(10-12-26)17-19-50-41-35-42(53-23-52-41)55(24-54-35)44-38(59)37(58)32(22-56)61-44/h1-16,21,23-24,32,37-38,44,56,58-59H,17-20,22,49H2,(H,51,60)(H,50,52,53)/t32-,37-,38-,44-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,12,13,14,15,16,6,7,10,11,40,41,43,44,17,42,18,19,26,27,23,20,24,21,28,38,22,25,29,34,36,37,30,33,32,31,35,39,45,59,60,61,50,51,52,47,46,48,49,58,53,56,57,54,55,62/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(46,47,48)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;;d13;s14;;;;s6d7;s5d17;s21;d8s9;s10d11;s22;s13d14;s15d16;d12s17;;s20d22;d29;s29;d25;s23s25;s24;;s36;s36;s37;s26;s27;s38;s40;s41;s28;d18s31;s18d32;d19s29;s19s31s39;s33;s32s43;s35s44;d34;d35;s38s39;s36;s37;s42;s45;s45;s45;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;s50;s50;s51;s52;s56;s57;s58;/rC:-16.06,9.6332,0;-15.6574,8.7178,0;-15.4732,10.443,0;-9.5387,10.3238,0;-10.2801,9.6527,0;-9.5457,6.5129,0;-10.4132,5.0104,0;-14.6578,8.6111,0;-14.4737,10.3363,0;-8.6752,6.0103,0;-9.5427,4.5078,0;-8.5828,10.013,0;-3.4627,1.9975,0;-2.5952,3.5,0;-4.3332,2.5001,0;-3.4657,4.0026,0;-9.1194,8.363,0;-.868,-1.5137,0;2.4178,-1.0115,0;-10.4103,6.0104,0;-10.0753,8.6739,0;-11.3778,7.5052,0;-14.0609,9.4198,0;-8.6693,5.0052,0;-12.3574,7.7138,0;-2.5981,2.5,0;-4.3391,3.5052,0;-8.3683,9.031,0;.868,-.5079,0;-11.2763,6.5104,0;.868,-1.515,0;;-12.8606,6.8478,0;-13.0666,9.3137,0;-7.8032,4.5052,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7321,2,0;-5.2052,4.0052,0;-.6605,-3.6225,0;-.866,1.5,0;-6.0712,4.5052,0;-7.4173,8.7217,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-13.8553,6.7451,0;0,1,0;-6.9372,5.0052,0;-12.4775,10.1217,0;-7.8032,3.5052,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-7.1081,9.6727,0;-7.7266,7.7707,0;-6.4664,8.4124,0;-12.189,6.1007,0;-16.5571,9.6862,0;-15.9525,8.3142,0;-15.6765,10.8998,0;-9.6433,10.8128,0;-10.7556,9.8074,0;-9.5464,7.0129,0;-10.8466,4.761,0;-14.4566,8.1534,0;-14.1803,10.7412,0;-8.2429,6.2616,0;-9.5442,4.0078,0;-8.2121,10.3485,0;-3.4619,1.4975,0;-2.1618,3.7494,0;-4.7655,2.2488,0;-3.4642,4.5026,0;-9.017,7.8736,0;-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;-1.4821,2.433,0;-1.9821,1.567,0;-5.4552,3.5722,0;-4.9552,4.4382,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.616,1.933,0;-1.116,1.067,0;-6.3212,4.0722,0;-5.8212,4.9382,0;-14.0595,6.2887,0;-14.1485,7.1501,0;.433,1.25,0;-6.9372,5.5052,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL5195260

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195260.sdf

Formula	C₄₅H₄₀F₃N₇O₆S
MW	863.91
InChIKey	HBTYNJANUCODBD-UFPPRFCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	62
Number_Rings	8
Number_Bonds	109
Rotat_Bonds	18
Unbranched_Chain	3
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	6.86
logP	7.3375
PSA	225.98
MR	227.189
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.76811
PM7_Total_Energy_ev	-10715.08873
PM7_Electronic_Energy_ev	-140663.86705
PM7_Dipole_Debye	6.37885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	623.28
PM7_COSMO_Volue_cubic_ang	1015.52
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.7727359242650724
OPENEYE_Name	4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]-2-thienyl]-~{N}-[2-[4-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]ethyl]phenyl]ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)c2c(c(sc2N)c3ccc(cc3)C(=O)NCCc4ccc(cc4)CCNc5c6c(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)n1cnc2c1ncnc2NCCc1ccc(cc1)CCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N
InChI	1/C45H40F3N7O6S/c46-45(47,48)31-8-4-7-30(21-31)33-34(36(57)27-5-2-1-3-6-27)40(49)62-39(33)28-13-15-29(16-14-28)43(60)51-20-18-26-11-9-25(10-12-26)17-19-50-41-35-42(53-23-52-41)55(24-54-35)44-38(59)37(58)32(22-56)61-44/h1-16,21,23-24,32,37-38,44,56,58-59H,17-20,22,49H2,(H,51,60)(H,50,52,53)/f/h50-51H
InChI_3D	1S/C45H40F3N7O6S/c46-45(47,48)31-8-4-7-30(21-31)33-34(36(57)27-5-2-1-3-6-27)40(49)62-39(33)28-13-15-29(16-14-28)43(60)51-20-18-26-11-9-25(10-12-26)17-19-50-41-35-42(53-23-52-41)55(24-54-35)44-38(59)37(58)32(22-56)61-44/h1-16,21,23-24,32,37-38,44,56,58-59H,17-20,22,49H2,(H,51,60)(H,50,52,53)/t32-,37-,38-,44-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,12,13,14,15,16,6,7,10,11,40,41,43,44,17,42,18,19,26,27,23,20,24,21,28,38,22,25,29,34,36,37,30,33,32,31,35,39,45,59,60,61,50,51,52,47,46,48,49,58,53,56,57,54,55,62/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(46,47,48)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;;d13;s14;;;;s6d7;s5d17;s21;d8s9;s10d11;s22;s13d14;s15d16;d12s17;;s20d22;d29;s29;d25;s23s25;s24;;s36;s36;s37;s26;s27;s38;s40;s41;s28;d18s31;s18d32;d19s29;s19s31s39;s33;s32s43;s35s44;d34;d35;s38s39;s36;s37;s42;s45;s45;s45;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;s50;s50;s51;s52;s56;s57;s58;/rC:-16.06,9.6332,0;-15.6574,8.7178,0;-15.4732,10.443,0;-9.5387,10.3238,0;-10.2801,9.6527,0;-9.5457,6.5129,0;-10.4132,5.0104,0;-14.6578,8.6111,0;-14.4737,10.3363,0;-8.6752,6.0103,0;-9.5427,4.5078,0;-8.5828,10.013,0;-3.4627,1.9975,0;-2.5952,3.5,0;-4.3332,2.5001,0;-3.4657,4.0026,0;-9.1194,8.363,0;-.868,-1.5137,0;2.4178,-1.0115,0;-10.4103,6.0104,0;-10.0753,8.6739,0;-11.3778,7.5052,0;-14.0609,9.4198,0;-8.6693,5.0052,0;-12.3574,7.7138,0;-2.5981,2.5,0;-4.3391,3.5052,0;-8.3683,9.031,0;.868,-.5079,0;-11.2763,6.5104,0;.868,-1.515,0;;-12.8606,6.8478,0;-13.0666,9.3137,0;-7.8032,4.5052,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7321,2,0;-5.2052,4.0052,0;-.6605,-3.6225,0;-.866,1.5,0;-6.0712,4.5052,0;-7.4173,8.7217,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-13.8553,6.7451,0;0,1,0;-6.9372,5.0052,0;-12.4775,10.1217,0;-7.8032,3.5052,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-7.1081,9.6727,0;-7.7266,7.7707,0;-6.4664,8.4124,0;-12.189,6.1007,0;-16.5571,9.6862,0;-15.9525,8.3142,0;-15.6765,10.8998,0;-9.6433,10.8128,0;-10.7556,9.8074,0;-9.5464,7.0129,0;-10.8466,4.761,0;-14.4566,8.1534,0;-14.1803,10.7412,0;-8.2429,6.2616,0;-9.5442,4.0078,0;-8.2121,10.3485,0;-3.4619,1.4975,0;-2.1618,3.7494,0;-4.7655,2.2488,0;-3.4642,4.5026,0;-9.017,7.8736,0;-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;-1.4821,2.433,0;-1.9821,1.567,0;-5.4552,3.5722,0;-4.9552,4.4382,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.616,1.933,0;-1.116,1.067,0;-6.3212,4.0722,0;-5.8212,4.9382,0;-14.0595,6.2887,0;-14.1485,7.1501,0;.433,1.25,0;-6.9372,5.5052,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL5195260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195260.sdf