CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196058_p0 (2538818)

Formula C₃₂H₄₂N₈O₅

MW 618.73

InChIKey ZLHYSNFCYFOANJ-OGRCTYRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.46

logP 3.3621

PSA 195.69

MR 168.752

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.75354

PM7_Total_Energy_ev -7462.44282

PM7_Electronic_Energy_ev -86211.6788

PM7_Dipole_Debye 3.87303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 555.8

PM7_COSMO_Volue_cubic_ang 764.31

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.283960215305406

OPENEYE_Name (2~{S},5~{S})-2-amino-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-(4-methoxyphenyl)ethyl]hexanamide

SMILES c1ccc(cc1)CNCC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)NCCc5ccc(cc5)OC)N

Canonical_SMILES COc1ccc(cc1)CCNC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CNCc1ccccc1)N

InChI 1/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/f/h36H,34H2

InChI_3D 1S/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/t22-,24-,25+,27+,28+,32+/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,28,8,9,27,24,29,26,25,30,10,11,12,13,32,15,31,21,14,19,20,17,16,18,22,38,37,40,39,34,33,35,36,43,44,41,45,42/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;s6d7;d4s5;;s8d9;d14;s14;;;s19;s19;s20;;s12;s13;s21;;s27;s24;;s18s27;s26s28s30;d10s16;s10d17;d11s14;s11s16s22;s17;s31;s18s29;s25s30;d18;s21s22;s19;s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;s37;s38;s38;s39;s40;s43;s44;/rC:6.3957,-10.0154,0;6.9862,-9.2084,0;5.4009,-9.9133,0;6.5778,-8.2899,0;4.9925,-8.9948,0;12.0488,.7146,0;10.6457,1.7351,0;12.6401,1.5275,0;11.237,2.548,0;-.868,-1.5137,0;2.4178,-1.0115,0;11.0546,.8225,0;5.5789,-8.1784,0;.868,-.5079,0;12.2371,2.4484,0;.868,-1.515,0;;8.2956,-1.4986,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;13.8198,3.152,0;10.4664,.0138,0;5.1726,-7.2646,0;5.1341,-4.1453,0;7.1192,-3.116,0;6.531,-3.9247,0;9.8782,-.7949,0;5.3546,-5.5422,0;7.7074,-2.3073,0;5.9428,-4.7335,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.8987,-1.7191,0;9.29,-1.6036,0;4.7664,-6.3509,0;7.8893,-.5848,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;12.8253,3.2571,0;6.5988,-10.4723,0;7.4834,-9.2616,0;5.1074,-10.318,0;6.8731,-7.8864,0;4.4951,-8.9437,0;12.2513,.2574,0;10.1484,1.7869,0;13.1372,1.4735,0;11.0325,3.0043,0;-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;13.7673,2.6548,0;13.8723,3.6493,0;14.3171,3.0995,0;10.8708,-.2803,0;10.0621,.3079,0;5.6295,-7.0615,0;4.7158,-7.4678,0;4.84,-4.5496,0;5.4282,-3.7409,0;7.5235,-3.4101,0;6.7148,-2.8219,0;6.1266,-3.6306,0;6.9353,-4.2188,0;9.4739,-.5008,0;10.2826,-1.089,0;4.9502,-5.2481,0;5.7589,-5.8363,0;8.1117,-2.6014,0;6.3471,-5.0276,0;-.433,1.25,0;.433,1.25,0;6.9512,-1.2219,0;6.4418,-1.9222,0;9.4932,-2.0605,0;4.2691,-6.2984,0;2.1899,-5.7507,0;.241,-4.2073,0;

Duplicates CHEMBL5196058_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p0.sdf

Formula	C₃₂H₄₂N₈O₅
MW	618.73
InChIKey	ZLHYSNFCYFOANJ-OGRCTYRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.46
logP	3.3621
PSA	195.69
MR	168.752
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.75354
PM7_Total_Energy_ev	-7462.44282
PM7_Electronic_Energy_ev	-86211.6788
PM7_Dipole_Debye	3.87303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	555.8
PM7_COSMO_Volue_cubic_ang	764.31
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.283960215305406
OPENEYE_Name	(2~{S},5~{S})-2-amino-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-(4-methoxyphenyl)ethyl]hexanamide
SMILES	c1ccc(cc1)CNCC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)NCCc5ccc(cc5)OC)N
Canonical_SMILES	COc1ccc(cc1)CCNC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CNCc1ccccc1)N
InChI	1/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/f/h36H,34H2
InChI_3D	1S/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/t22-,24-,25+,27+,28+,32+/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,28,8,9,27,24,29,26,25,30,10,11,12,13,32,15,31,21,14,19,20,17,16,18,22,38,37,40,39,34,33,35,36,43,44,41,45,42/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;s6d7;d4s5;;s8d9;d14;s14;;;s19;s19;s20;;s12;s13;s21;;s27;s24;;s18s27;s26s28s30;d10s16;s10d17;d11s14;s11s16s22;s17;s31;s18s29;s25s30;d18;s21s22;s19;s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;s37;s38;s38;s39;s40;s43;s44;/rC:6.3957,-10.0154,0;6.9862,-9.2084,0;5.4009,-9.9133,0;6.5778,-8.2899,0;4.9925,-8.9948,0;12.0488,.7146,0;10.6457,1.7351,0;12.6401,1.5275,0;11.237,2.548,0;-.868,-1.5137,0;2.4178,-1.0115,0;11.0546,.8225,0;5.5789,-8.1784,0;.868,-.5079,0;12.2371,2.4484,0;.868,-1.515,0;;8.2956,-1.4986,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;13.8198,3.152,0;10.4664,.0138,0;5.1726,-7.2646,0;5.1341,-4.1453,0;7.1192,-3.116,0;6.531,-3.9247,0;9.8782,-.7949,0;5.3546,-5.5422,0;7.7074,-2.3073,0;5.9428,-4.7335,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.8987,-1.7191,0;9.29,-1.6036,0;4.7664,-6.3509,0;7.8893,-.5848,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;12.8253,3.2571,0;6.5988,-10.4723,0;7.4834,-9.2616,0;5.1074,-10.318,0;6.8731,-7.8864,0;4.4951,-8.9437,0;12.2513,.2574,0;10.1484,1.7869,0;13.1372,1.4735,0;11.0325,3.0043,0;-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;13.7673,2.6548,0;13.8723,3.6493,0;14.3171,3.0995,0;10.8708,-.2803,0;10.0621,.3079,0;5.6295,-7.0615,0;4.7158,-7.4678,0;4.84,-4.5496,0;5.4282,-3.7409,0;7.5235,-3.4101,0;6.7148,-2.8219,0;6.1266,-3.6306,0;6.9353,-4.2188,0;9.4739,-.5008,0;10.2826,-1.089,0;4.9502,-5.2481,0;5.7589,-5.8363,0;8.1117,-2.6014,0;6.3471,-5.0276,0;-.433,1.25,0;.433,1.25,0;6.9512,-1.2219,0;6.4418,-1.9222,0;9.4932,-2.0605,0;4.2691,-6.2984,0;2.1899,-5.7507,0;.241,-4.2073,0;
Duplicates	CHEMBL5196058_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p0.sdf