CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185197_t0 (2526958)

Formula C₂₃H₂₉N₇O₁₀S

MW 595.58

InChIKey LYZXQPAYSGPTRV-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 17

HB_Donor 3

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -1.88

logP 2.0553

PSA 250.26

MR 140.884

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.46636

PM7_Total_Energy_ev -7645.46857

PM7_Electronic_Energy_ev -73399.03872

PM7_Dipole_Debye 8.99603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 541.17

PM7_COSMO_Volue_cubic_ang 647.77

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.649545332723232

OPENEYE_Name 4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(4-methoxy-3-nitro-phenyl)sulfonyl-amino]butyl acetate

SMILES c1cc(cc(c1OC)[N+](=O)[O-])S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCOC(=O)C

Canonical_SMILES COc1ccc(cc1[N](=O)O)S(=O)(=O)N(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCOC(=O)C

InChI 1/C23H29N7O10S/c1-13(31)39-8-4-3-7-28(41(36,37)14-5-6-16(38-2)15(9-14)30(34)35)10-17-19(32)20(33)23(40-17)29-12-27-18-21(24)25-11-26-22(18)29/h5-6,9,11-12,17,19-20,23,32-33H,3-4,7-8,10H2,1-2H3,(H2,24,25,26)/f/h24H2

InChI_3D 1S/C23H30N7O10S/c1-13(31)39-8-4-3-7-28(41(36,37)14-5-6-16(38-2)15(9-14)30(34)35)10-17-19(32)20(33)23(40-17)29-12-27-18-21(24)25-11-26-22(18)29/h5-6,9,11-12,17,19-20,23,32-33H,3-4,7-8,10H2,1-2H3,(H,34,35)(H2,24,25,26)/t17-,19-,20-,23-/m1/s1

AuxInfo 1/1/N:17,18,20,21,2,1,22,23,3,19,4,5,12,9,7,8,15,6,13,14,11,10,16,28,25,24,26,29,27,30,32,37,38,31,33,34,35,39,40,36,41/E:(34,35)(36,37)/F:m/E:m/CRV:30.5,41.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d7;s2d3;d6;s6;;;s13;s13;s14;s12;;s15;;s20;s20;s21;d4s10;s4d11;d5s6;s5s10s16;s11;s19s22;s7;s30;d12;d30;;;s15s16;s13;s14;s8s18;s12s23;s9s29d34d35;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s37;s38;/rC:8.3126,-3.2202,0;7.3299,-3.0087,0;7.6949,-1.3125,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;8.6776,-1.524,0;8.9815,-2.4768,0;7.0161,-2.0538,0;.868,-1.515,0;;4.1988,3.8676,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;3.8922,4.8194,0;10.2657,-3.639,0;4.3898,-2.3745,0;4.4476,.2707,0;4.141,1.2225,0;4.7542,-.6812,0;3.8344,2.1743,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.0608,-1.633,0;9.3497,-.7836,0;9.0445,.1687,0;5.1764,3.6572,0;10.327,-.9954,0;5.8281,-2.821,0;6.2488,-.8658,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;9.9591,-2.6872,0;3.5278,3.1262,0;6.0384,-1.8434,0;8.4666,-3.6959,0;6.9955,-3.3804,0;7.543,-.8362,0;-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;4.3681,4.9728,0;3.4163,4.6661,0;3.7389,5.2954,0;10.7416,-3.4857,0;9.7898,-3.7923,0;10.419,-4.1149,0;4.0191,-2.039,0;4.7605,-2.71,0;4.9235,.424,0;3.9717,.1174,0;4.6169,1.3758,0;3.6651,1.0692,0;5.2301,-.5279,0;4.2783,-.8345,0;4.3103,2.3276,0;3.3585,2.021,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates CHEMBL5185197_t0;CHEMBL5185197_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185197_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185197_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185197_t0.sdf

Formula	C₂₃H₂₉N₇O₁₀S
MW	595.58
InChIKey	LYZXQPAYSGPTRV-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	17
HB_Donor	3
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-1.88
logP	2.0553
PSA	250.26
MR	140.884
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.46636
PM7_Total_Energy_ev	-7645.46857
PM7_Electronic_Energy_ev	-73399.03872
PM7_Dipole_Debye	8.99603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	541.17
PM7_COSMO_Volue_cubic_ang	647.77
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.649545332723232
OPENEYE_Name	4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(4-methoxy-3-nitro-phenyl)sulfonyl-amino]butyl acetate
SMILES	c1cc(cc(c1OC)[N+](=O)[O-])S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCOC(=O)C
Canonical_SMILES	COc1ccc(cc1[N](=O)O)S(=O)(=O)N(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCOC(=O)C
InChI	1/C23H29N7O10S/c1-13(31)39-8-4-3-7-28(41(36,37)14-5-6-16(38-2)15(9-14)30(34)35)10-17-19(32)20(33)23(40-17)29-12-27-18-21(24)25-11-26-22(18)29/h5-6,9,11-12,17,19-20,23,32-33H,3-4,7-8,10H2,1-2H3,(H2,24,25,26)/f/h24H2
InChI_3D	1S/C23H30N7O10S/c1-13(31)39-8-4-3-7-28(41(36,37)14-5-6-16(38-2)15(9-14)30(34)35)10-17-19(32)20(33)23(40-17)29-12-27-18-21(24)25-11-26-22(18)29/h5-6,9,11-12,17,19-20,23,32-33H,3-4,7-8,10H2,1-2H3,(H,34,35)(H2,24,25,26)/t17-,19-,20-,23-/m1/s1
AuxInfo	1/1/N:17,18,20,21,2,1,22,23,3,19,4,5,12,9,7,8,15,6,13,14,11,10,16,28,25,24,26,29,27,30,32,37,38,31,33,34,35,39,40,36,41/E:(34,35)(36,37)/F:m/E:m/CRV:30.5,41.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d7;s2d3;d6;s6;;;s13;s13;s14;s12;;s15;;s20;s20;s21;d4s10;s4d11;d5s6;s5s10s16;s11;s19s22;s7;s30;d12;d30;;;s15s16;s13;s14;s8s18;s12s23;s9s29d34d35;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s28;s37;s38;/rC:8.3126,-3.2202,0;7.3299,-3.0087,0;7.6949,-1.3125,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;8.6776,-1.524,0;8.9815,-2.4768,0;7.0161,-2.0538,0;.868,-1.515,0;;4.1988,3.8676,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;3.8922,4.8194,0;10.2657,-3.639,0;4.3898,-2.3745,0;4.4476,.2707,0;4.141,1.2225,0;4.7542,-.6812,0;3.8344,2.1743,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.0608,-1.633,0;9.3497,-.7836,0;9.0445,.1687,0;5.1764,3.6572,0;10.327,-.9954,0;5.8281,-2.821,0;6.2488,-.8658,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;9.9591,-2.6872,0;3.5278,3.1262,0;6.0384,-1.8434,0;8.4666,-3.6959,0;6.9955,-3.3804,0;7.543,-.8362,0;-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;4.3681,4.9728,0;3.4163,4.6661,0;3.7389,5.2954,0;10.7416,-3.4857,0;9.7898,-3.7923,0;10.419,-4.1149,0;4.0191,-2.039,0;4.7605,-2.71,0;4.9235,.424,0;3.9717,.1174,0;4.6169,1.3758,0;3.6651,1.0692,0;5.2301,-.5279,0;4.2783,-.8345,0;4.3103,2.3276,0;3.3585,2.021,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	CHEMBL5185197_t0;CHEMBL5185197_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185197_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185197_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185197_t0.sdf