CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191586 (2533925)

Formula C₂₈H₃₂N₆O₇S

MW 596.66

InChIKey RFZWESXPPIASJT-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.81

logP 4.6261

PSA 186

MR 153.137

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.67603

PM7_Total_Energy_ev -7231.58639

PM7_Electronic_Energy_ev -76733.59431

PM7_Dipole_Debye 7.84959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 536.62

PM7_COSMO_Volue_cubic_ang 695.4

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.103

PM7_Electronigativity_ev 5.103

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.2904484457922667

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-(2-methylpropanoyloxy)-2-[(2-naphthylsulfonylamino)methyl]tetrahydrofuran-3-yl] 2-methylpropanoate

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)OC(=O)C(C)C)OC(=O)C(C)C

Canonical_SMILES O=C(C(C)C)O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@@H]1OC(=O)C(C)C)n1cnc2c1ncnc2N

InChI 1/C28H32N6O7S/c1-15(2)27(35)40-22-20(12-33-42(37,38)19-10-9-17-7-5-6-8-18(17)11-19)39-26(23(22)41-28(36)16(3)4)34-14-32-21-24(29)30-13-31-25(21)34/h5-11,13-16,20,22-23,26,33H,12H2,1-4H3,(H2,29,30,31)/f/h29H2

InChI_3D 1S/C28H32N6O7S/c1-15(2)27(35)40-22-20(12-33-42(37,38)19-10-9-17-7-5-6-8-18(17)11-19)39-26(23(22)41-28(36)16(3)4)34-14-32-21-24(29)30-13-31-25(21)34/h5-11,13-16,20,22-23,26,33H,12H2,1-4H3,(H2,29,30,31)/t20-,22-,23-,26-/m1/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,6,7,26,8,9,27,28,10,11,13,20,12,18,19,15,14,21,16,17,33,30,29,31,34,32,35,36,37,38,39,40,41,42/E:(1,2)(3,4)(37,38)/F:m/E:m/CRV:42.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;;s6d7;d12;s12;;;;s18;s18;s19;;;;;s20;s16s22s23;s17s24s25;d8s14;s8d15;d9s12;s9s14s21;s15;s26;d16;d17;;;s20s21;s16s18;s17s19;s13s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s33;s33;s34;/rC:11.1345,-1.3911,0;10.8259,-.4339,0;10.4613,-2.1312,0;9.8441,-.217,0;8.8094,-2.6649,0;7.8267,-2.4553,0;8.1947,-.7499,0;-.868,-1.5137,0;2.4178,-1.0115,0;9.4812,-1.9242,0;9.1739,-.9666,0;.868,-.5079,0;7.5193,-1.4977,0;.868,-1.515,0;;3.5799,-5.6769,0;-.0088,-4.6405,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.2216,-6.9371,0;2.3196,-6.3187,0;-1.0083,-5.641,0;-1.0093,-3.641,0;4.8931,-1.8184,0;3.2706,-6.6279,0;-1.0088,-4.641,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.5641,-1.0769,0;4.558,-5.4692,0;.4916,-5.5062,0;6.7521,-.3097,0;6.3313,-2.2649,0;3.0528,-2.3694,0;2.9109,-4.9336,0;.4908,-3.7742,0;6.5417,-1.2873,0;11.6232,-1.4969,0;11.1624,-.0641,0;10.6148,-2.607,0;9.6906,.2589,0;8.9629,-3.1408,0;7.4913,-2.8262,0;8.0426,-.2736,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;4.067,-7.4126,0;4.3762,-6.4617,0;4.6971,-7.0918,0;2.165,-6.7941,0;2.4742,-5.8432,0;1.8441,-6.164,0;-.5083,-5.6407,0;-1.5083,-5.6412,0;-1.0081,-6.141,0;-1.5093,-3.6412,0;-.5093,-3.6407,0;-1.0096,-3.141,0;5.2638,-2.1539,0;4.5223,-1.4829,0;3.116,-7.1034,0;-1.5088,-4.6412,0;-.433,1.25,0;.433,1.25,0;5.4108,-.601,0;

Duplicates CHEMBL5191586

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191586.sdf

Formula	C₂₈H₃₂N₆O₇S
MW	596.66
InChIKey	RFZWESXPPIASJT-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.81
logP	4.6261
PSA	186
MR	153.137
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.67603
PM7_Total_Energy_ev	-7231.58639
PM7_Electronic_Energy_ev	-76733.59431
PM7_Dipole_Debye	7.84959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	536.62
PM7_COSMO_Volue_cubic_ang	695.4
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.103
PM7_Electronigativity_ev	5.103
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.2904484457922667
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-(2-methylpropanoyloxy)-2-[(2-naphthylsulfonylamino)methyl]tetrahydrofuran-3-yl] 2-methylpropanoate
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)OC(=O)C(C)C)OC(=O)C(C)C
Canonical_SMILES	O=C(C(C)C)O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@@H]1OC(=O)C(C)C)n1cnc2c1ncnc2N
InChI	1/C28H32N6O7S/c1-15(2)27(35)40-22-20(12-33-42(37,38)19-10-9-17-7-5-6-8-18(17)11-19)39-26(23(22)41-28(36)16(3)4)34-14-32-21-24(29)30-13-31-25(21)34/h5-11,13-16,20,22-23,26,33H,12H2,1-4H3,(H2,29,30,31)/f/h29H2
InChI_3D	1S/C28H32N6O7S/c1-15(2)27(35)40-22-20(12-33-42(37,38)19-10-9-17-7-5-6-8-18(17)11-19)39-26(23(22)41-28(36)16(3)4)34-14-32-21-24(29)30-13-31-25(21)34/h5-11,13-16,20,22-23,26,33H,12H2,1-4H3,(H2,29,30,31)/t20-,22-,23-,26-/m1/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,6,7,26,8,9,27,28,10,11,13,20,12,18,19,15,14,21,16,17,33,30,29,31,34,32,35,36,37,38,39,40,41,42/E:(1,2)(3,4)(37,38)/F:m/E:m/CRV:42.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;;s6d7;d12;s12;;;;s18;s18;s19;;;;;s20;s16s22s23;s17s24s25;d8s14;s8d15;d9s12;s9s14s21;s15;s26;d16;d17;;;s20s21;s16s18;s17s19;s13s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s33;s33;s34;/rC:11.1345,-1.3911,0;10.8259,-.4339,0;10.4613,-2.1312,0;9.8441,-.217,0;8.8094,-2.6649,0;7.8267,-2.4553,0;8.1947,-.7499,0;-.868,-1.5137,0;2.4178,-1.0115,0;9.4812,-1.9242,0;9.1739,-.9666,0;.868,-.5079,0;7.5193,-1.4977,0;.868,-1.515,0;;3.5799,-5.6769,0;-.0088,-4.6405,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.2216,-6.9371,0;2.3196,-6.3187,0;-1.0083,-5.641,0;-1.0093,-3.641,0;4.8931,-1.8184,0;3.2706,-6.6279,0;-1.0088,-4.641,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.5641,-1.0769,0;4.558,-5.4692,0;.4916,-5.5062,0;6.7521,-.3097,0;6.3313,-2.2649,0;3.0528,-2.3694,0;2.9109,-4.9336,0;.4908,-3.7742,0;6.5417,-1.2873,0;11.6232,-1.4969,0;11.1624,-.0641,0;10.6148,-2.607,0;9.6906,.2589,0;8.9629,-3.1408,0;7.4913,-2.8262,0;8.0426,-.2736,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;4.067,-7.4126,0;4.3762,-6.4617,0;4.6971,-7.0918,0;2.165,-6.7941,0;2.4742,-5.8432,0;1.8441,-6.164,0;-.5083,-5.6407,0;-1.5083,-5.6412,0;-1.0081,-6.141,0;-1.5093,-3.6412,0;-.5093,-3.6407,0;-1.0096,-3.141,0;5.2638,-2.1539,0;4.5223,-1.4829,0;3.116,-7.1034,0;-1.5088,-4.6412,0;-.433,1.25,0;.433,1.25,0;5.4108,-.601,0;
Duplicates	CHEMBL5191586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191586.sdf