CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192500_p0 (2534884)

Formula C₄₆H₅₈N₈O₈

MW 851.01

InChIKey ALGLFKGDQKODBT-XTJXBBNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 125

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 16

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 2.69

logP 5.4312

PSA 232.91

MR 233.422

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.68251

PM7_Total_Energy_ev -10284.22639

PM7_Electronic_Energy_ev -139756.12237

PM7_Dipole_Debye 6.66785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 728.35

PM7_COSMO_Volue_cubic_ang 1057.76

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 3.6428108006558273

OPENEYE_Name (2~{S},5~{R})-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-6-(benzylamino)-~{N}-[2-(3-methoxyphenyl)ethyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)butanoyl]amino]hexanamide

SMILES c1ccc(cc1)CNCC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)NCCc5cccc(c5)OC)NC(=O)CC(C6=C(C(=O)C(=C(C6=O)C)C)C)(C)C

Canonical_SMILES COc1cccc(c1)CCNC(=O)[C@@H](NC(=O)CC(C1=C(C)C(=O)C(=C(C1=O)C)C)(C)C)CC[C@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CNCc1ccccc1

InChI 1/C46H58N8O8/c1-26-27(2)39(57)36(28(3)38(26)56)46(4,5)21-35(55)53-33(44(60)49-18-17-29-13-10-14-32(19-29)61-6)16-15-31(23-48-22-30-11-8-7-9-12-30)20-34-40(58)41(59)45(62-34)54-25-52-37-42(47)50-24-51-43(37)54/h7-14,19,24-25,31,33-34,40-41,45,48,58-59H,15-18,20-23H2,1-6H3,(H,49,60)(H,53,55)(H2,47,50,51)/f/h49,53H,47H2

InChI_3D 1S/C46H58N8O8/c1-26-27(2)39(57)36(28(3)38(26)56)46(4,5)21-35(55)53-33(44(60)49-18-17-29-13-10-14-32(19-29)61-6)16-15-31(23-48-22-30-11-8-7-9-12-30)20-34-40(58)41(59)45(62-34)54-25-52-37-42(47)50-24-51-43(37)54/h7-14,19,24-25,31,33-34,40-41,45,48,58-59H,15-18,20-23H2,1-6H3,(H,49,60)(H,53,55)(H2,47,50,51)/t31-,33+,34-,40-,41-,45-/m1/s1

AuxInfo 1/1/N:30,31,32,33,34,35,1,2,3,4,5,6,7,8,41,40,36,42,9,39,38,37,43,10,11,18,19,20,13,12,45,15,44,28,24,21,14,22,23,26,27,17,16,25,29,46,51,54,52,48,47,49,53,50,57,55,56,60,61,58,62,59/E:(4,5)(8,9)(11,12)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;;d8s9;d14;s14;;d18;;d20;s18s20;s19s21;;;;s26;s26;s27;s18;s19;s20;;;;s13;s12;s24;s28;;s40;s36;;s25s40;s39s41s43;s21s33s34s38;d10s16;s10d17;d11s14;s11s16s29;s17;s25s42;s24s44;s37s43;d22;d23;d24;d25;s28s29;s26;s27;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s51;s51;s52;s53;s54;s60;s61;/rC:5.4899,.5485,0;4.8993,-.2585,0;6.4847,.4463,0;-.7555,-10.992,0;5.3077,-1.177,0;6.893,-.4722,0;-.1638,-10.1858,0;-.3484,-11.9111,0;1.2379,-11.2085,0;-.868,-1.5137,0;2.4178,-1.0115,0;6.3066,-1.2885,0;.8309,-10.2894,0;.868,-.5079,0;.6503,-12.024,0;.868,-1.515,0;;10.5496,-10.7339,0;10.6582,-9.7346,0;8.8248,-10.5466,0;8.9333,-9.5473,0;9.6335,-11.1349,0;9.8506,-9.1362,0;5.9006,-7.3415,0;3.59,-7.9683,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;11.3558,-11.3257,0;11.5743,-9.3337,0;7.2247,-11.2552,0;6.9299,-9.3267,0;8.1063,-7.7092,0;.4659,-13.7462,0;1.4191,-9.4807,0;6.7129,-2.2023,0;6.7094,-7.9297,0;5.1341,-4.1453,0;4.7664,-6.3509,0;5.3546,-5.5422,0;2.0073,-8.672,0;6.531,-3.9247,0;4.1782,-7.1596,0;5.9428,-4.7335,0;7.5181,-8.5179,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.5955,-7.8633,0;4.9869,-7.7478,0;7.1192,-3.116,0;9.5255,-12.129,0;9.9585,-8.1421,0;6.0057,-6.3471,0;3.9962,-8.8821,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;1.0553,-12.9384,0;5.2867,1.0054,0;4.4021,-.2053,0;6.7782,.8511,0;-1.2526,-10.938,0;5.0124,-1.5805,0;7.3904,-.5232,0;-.3662,-9.7287,0;-.6443,-12.3142,0;1.7353,-11.2603,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;11.0599,-11.7288,0;11.6516,-10.9226,0;11.7588,-11.6216,0;11.7747,-9.7918,0;11.3739,-8.8757,0;12.0324,-9.1333,0;7.0222,-10.798,0;7.4271,-11.7124,0;6.7675,-11.4576,0;7.3342,-9.6208,0;6.5255,-9.0326,0;6.6358,-9.731,0;7.7019,-7.4151,0;8.5106,-8.0033,0;8.4004,-7.3049,0;.062,-13.4515,0;.8698,-14.0409,0;.1712,-14.1502,0;1.0147,-9.1866,0;1.8235,-9.7748,0;6.256,-2.4054,0;7.1698,-1.9991,0;7.0035,-7.5254,0;6.4153,-8.3341,0;4.84,-4.5496,0;5.4282,-3.7409,0;4.362,-6.0568,0;5.1707,-6.645,0;5.7589,-5.8363,0;4.9502,-5.2481,0;1.6029,-8.3779,0;2.4117,-8.9661,0;6.9353,-4.2188,0;6.1266,-3.6306,0;3.7738,-6.8655,0;6.3471,-5.0276,0;-.433,1.25,0;.433,1.25,0;2.3924,-7.4064,0;4.9344,-8.245,0;7.6164,-3.1685,0;2.1899,-5.7507,0;.241,-4.2073,0;

Duplicates CHEMBL5192500_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p0.sdf

Formula	C₄₆H₅₈N₈O₈
MW	851.01
InChIKey	ALGLFKGDQKODBT-XTJXBBNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	125
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	16
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	2.69
logP	5.4312
PSA	232.91
MR	233.422
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.68251
PM7_Total_Energy_ev	-10284.22639
PM7_Electronic_Energy_ev	-139756.12237
PM7_Dipole_Debye	6.66785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	728.35
PM7_COSMO_Volue_cubic_ang	1057.76
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	3.6428108006558273
OPENEYE_Name	(2~{S},5~{R})-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-6-(benzylamino)-~{N}-[2-(3-methoxyphenyl)ethyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)butanoyl]amino]hexanamide
SMILES	c1ccc(cc1)CNCC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)NCCc5cccc(c5)OC)NC(=O)CC(C6=C(C(=O)C(=C(C6=O)C)C)C)(C)C
Canonical_SMILES	COc1cccc(c1)CCNC(=O)[C@@H](NC(=O)CC(C1=C(C)C(=O)C(=C(C1=O)C)C)(C)C)CC[C@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CNCc1ccccc1
InChI	1/C46H58N8O8/c1-26-27(2)39(57)36(28(3)38(26)56)46(4,5)21-35(55)53-33(44(60)49-18-17-29-13-10-14-32(19-29)61-6)16-15-31(23-48-22-30-11-8-7-9-12-30)20-34-40(58)41(59)45(62-34)54-25-52-37-42(47)50-24-51-43(37)54/h7-14,19,24-25,31,33-34,40-41,45,48,58-59H,15-18,20-23H2,1-6H3,(H,49,60)(H,53,55)(H2,47,50,51)/f/h49,53H,47H2
InChI_3D	1S/C46H58N8O8/c1-26-27(2)39(57)36(28(3)38(26)56)46(4,5)21-35(55)53-33(44(60)49-18-17-29-13-10-14-32(19-29)61-6)16-15-31(23-48-22-30-11-8-7-9-12-30)20-34-40(58)41(59)45(62-34)54-25-52-37-42(47)50-24-51-43(37)54/h7-14,19,24-25,31,33-34,40-41,45,48,58-59H,15-18,20-23H2,1-6H3,(H,49,60)(H,53,55)(H2,47,50,51)/t31-,33+,34-,40-,41-,45-/m1/s1
AuxInfo	1/1/N:30,31,32,33,34,35,1,2,3,4,5,6,7,8,41,40,36,42,9,39,38,37,43,10,11,18,19,20,13,12,45,15,44,28,24,21,14,22,23,26,27,17,16,25,29,46,51,54,52,48,47,49,53,50,57,55,56,60,61,58,62,59/E:(4,5)(8,9)(11,12)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;;d8s9;d14;s14;;d18;;d20;s18s20;s19s21;;;;s26;s26;s27;s18;s19;s20;;;;s13;s12;s24;s28;;s40;s36;;s25s40;s39s41s43;s21s33s34s38;d10s16;s10d17;d11s14;s11s16s29;s17;s25s42;s24s44;s37s43;d22;d23;d24;d25;s28s29;s26;s27;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s51;s51;s52;s53;s54;s60;s61;/rC:5.4899,.5485,0;4.8993,-.2585,0;6.4847,.4463,0;-.7555,-10.992,0;5.3077,-1.177,0;6.893,-.4722,0;-.1638,-10.1858,0;-.3484,-11.9111,0;1.2379,-11.2085,0;-.868,-1.5137,0;2.4178,-1.0115,0;6.3066,-1.2885,0;.8309,-10.2894,0;.868,-.5079,0;.6503,-12.024,0;.868,-1.515,0;;10.5496,-10.7339,0;10.6582,-9.7346,0;8.8248,-10.5466,0;8.9333,-9.5473,0;9.6335,-11.1349,0;9.8506,-9.1362,0;5.9006,-7.3415,0;3.59,-7.9683,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;11.3558,-11.3257,0;11.5743,-9.3337,0;7.2247,-11.2552,0;6.9299,-9.3267,0;8.1063,-7.7092,0;.4659,-13.7462,0;1.4191,-9.4807,0;6.7129,-2.2023,0;6.7094,-7.9297,0;5.1341,-4.1453,0;4.7664,-6.3509,0;5.3546,-5.5422,0;2.0073,-8.672,0;6.531,-3.9247,0;4.1782,-7.1596,0;5.9428,-4.7335,0;7.5181,-8.5179,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.5955,-7.8633,0;4.9869,-7.7478,0;7.1192,-3.116,0;9.5255,-12.129,0;9.9585,-8.1421,0;6.0057,-6.3471,0;3.9962,-8.8821,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;1.0553,-12.9384,0;5.2867,1.0054,0;4.4021,-.2053,0;6.7782,.8511,0;-1.2526,-10.938,0;5.0124,-1.5805,0;7.3904,-.5232,0;-.3662,-9.7287,0;-.6443,-12.3142,0;1.7353,-11.2603,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;11.0599,-11.7288,0;11.6516,-10.9226,0;11.7588,-11.6216,0;11.7747,-9.7918,0;11.3739,-8.8757,0;12.0324,-9.1333,0;7.0222,-10.798,0;7.4271,-11.7124,0;6.7675,-11.4576,0;7.3342,-9.6208,0;6.5255,-9.0326,0;6.6358,-9.731,0;7.7019,-7.4151,0;8.5106,-8.0033,0;8.4004,-7.3049,0;.062,-13.4515,0;.8698,-14.0409,0;.1712,-14.1502,0;1.0147,-9.1866,0;1.8235,-9.7748,0;6.256,-2.4054,0;7.1698,-1.9991,0;7.0035,-7.5254,0;6.4153,-8.3341,0;4.84,-4.5496,0;5.4282,-3.7409,0;4.362,-6.0568,0;5.1707,-6.645,0;5.7589,-5.8363,0;4.9502,-5.2481,0;1.6029,-8.3779,0;2.4117,-8.9661,0;6.9353,-4.2188,0;6.1266,-3.6306,0;3.7738,-6.8655,0;6.3471,-5.0276,0;-.433,1.25,0;.433,1.25,0;2.3924,-7.4064,0;4.9344,-8.245,0;7.6164,-3.1685,0;2.1899,-5.7507,0;.241,-4.2073,0;
Duplicates	CHEMBL5192500_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192500_p0.sdf