CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188649_t0 (2530636)

Formula C₁₉H₂₃N₇O₈S

MW 509.49

InChIKey RBNKGSLQRDEVJM-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -2.18

logP 1.7319

PSA 223.96

MR 120.37

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.29096

PM7_Total_Energy_ev -6482.04163

PM7_Electronic_Energy_ev -58402.19539

PM7_Dipole_Debye 7.71561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 445.36

PM7_COSMO_Volue_cubic_ang 542.37

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -5.246

PM7_Electronigativity_ev 5.246

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.5862022413343757

OPENEYE_Name ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-~{N}-ethyl-4-methoxy-3-nitro-benzenesulfonamide

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

Canonical_SMILES CCN(S(=O)(=O)c1ccc(c(c1)[N](=O)O)OC)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C19H23N7O8S/c1-3-24(35(31,32)10-4-5-12(33-2)11(6-10)26(29)30)7-13-15(27)16(28)19(34-13)25-9-23-14-17(20)21-8-22-18(14)25/h4-6,8-9,13,15-16,19,27-28H,3,7H2,1-2H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H24N7O8S/c1-3-24(35(31,32)10-4-5-12(33-2)11(6-10)26(29)30)7-13-15(27)16(28)19(34-13)25-9-23-14-17(20)21-8-22-18(14)25/h4-6,8-9,13,15-16,19,27-28H,3,7H2,1-2H3,(H,29,30)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1

AuxInfo 1/1/N:16,17,19,2,1,3,18,4,5,9,7,8,14,6,12,13,11,10,15,24,21,20,22,25,23,26,32,33,27,28,29,30,34,31,35/E:(29,30)(31,32)/F:m/E:m/CRV:26.5,35.6/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d7;s2d3;d6;s6;;s12;s12;s13;;;s14;s16;d4s10;s4d11;d5s6;s5s10s15;s11;s18s19;s7;s26;d26;;;s14s15;s12;s13;s8s17;s9s25d29d30;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;s32;s33;/rC:-3.4131,-6.4813,0;-2.43,-6.2719,0;-2.0685,-7.9688,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-3.0517,-8.1782,0;-3.719,-7.4334,0;-1.7527,-7.0146,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.5423,-8.0837,0;-5.3665,-6.8989,0;.512,-5.6468,0;.8729,-7.3408,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-3.3617,-9.129,0;-2.6933,-9.8728,0;-4.3401,-9.3359,0;-.983,-5.8282,0;-.5663,-7.7844,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6971,-7.6417,0;-.7746,-6.8063,0;-3.7484,-6.1104,0;-2.2771,-5.7959,0;-1.7349,-8.3413,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.9137,-7.749,0;1.1709,-8.4184,0;1.877,-8.4551,0;-5.7379,-7.2336,0;-4.9951,-6.5641,0;-5.7012,-6.5274,0;.9876,-5.8011,0;.0365,-5.4925,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5188649_t0;CHEMBL5188649_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188649_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188649_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188649_t0.sdf

Formula	C₁₉H₂₃N₇O₈S
MW	509.49
InChIKey	RBNKGSLQRDEVJM-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-2.18
logP	1.7319
PSA	223.96
MR	120.37
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.29096
PM7_Total_Energy_ev	-6482.04163
PM7_Electronic_Energy_ev	-58402.19539
PM7_Dipole_Debye	7.71561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	445.36
PM7_COSMO_Volue_cubic_ang	542.37
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-5.246
PM7_Electronigativity_ev	5.246
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.5862022413343757
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-~{N}-ethyl-4-methoxy-3-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1OC)[N+](=O)[O-])S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC
Canonical_SMILES	CCN(S(=O)(=O)c1ccc(c(c1)[N](=O)O)OC)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C19H23N7O8S/c1-3-24(35(31,32)10-4-5-12(33-2)11(6-10)26(29)30)7-13-15(27)16(28)19(34-13)25-9-23-14-17(20)21-8-22-18(14)25/h4-6,8-9,13,15-16,19,27-28H,3,7H2,1-2H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H24N7O8S/c1-3-24(35(31,32)10-4-5-12(33-2)11(6-10)26(29)30)7-13-15(27)16(28)19(34-13)25-9-23-14-17(20)21-8-22-18(14)25/h4-6,8-9,13,15-16,19,27-28H,3,7H2,1-2H3,(H,29,30)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1
AuxInfo	1/1/N:16,17,19,2,1,3,18,4,5,9,7,8,14,6,12,13,11,10,15,24,21,20,22,25,23,26,32,33,27,28,29,30,34,31,35/E:(29,30)(31,32)/F:m/E:m/CRV:26.5,35.6/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d7;s2d3;d6;s6;;s12;s12;s13;;;s14;s16;d4s10;s4d11;d5s6;s5s10s15;s11;s18s19;s7;s26;d26;;;s14s15;s12;s13;s8s17;s9s25d29d30;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;s32;s33;/rC:-3.4131,-6.4813,0;-2.43,-6.2719,0;-2.0685,-7.9688,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-3.0517,-8.1782,0;-3.719,-7.4334,0;-1.7527,-7.0146,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.5423,-8.0837,0;-5.3665,-6.8989,0;.512,-5.6468,0;.8729,-7.3408,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-3.3617,-9.129,0;-2.6933,-9.8728,0;-4.3401,-9.3359,0;-.983,-5.8282,0;-.5663,-7.7844,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6971,-7.6417,0;-.7746,-6.8063,0;-3.7484,-6.1104,0;-2.2771,-5.7959,0;-1.7349,-8.3413,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.9137,-7.749,0;1.1709,-8.4184,0;1.877,-8.4551,0;-5.7379,-7.2336,0;-4.9951,-6.5641,0;-5.7012,-6.5274,0;.9876,-5.8011,0;.0365,-5.4925,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5188649_t0;CHEMBL5188649_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188649_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188649_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188649_t0.sdf