CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188698_t0 (2530689)

Formula C₁₉H₂₃N₇O₇S

MW 493.49

InChIKey RPGPCBUMGKYMMO-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.74

logP 2.0317

PSA 214.73

MR 118.844

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.58993

PM7_Total_Energy_ev -6187.34355

PM7_Electronic_Energy_ev -55664.93616

PM7_Dipole_Debye 6.54368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 428.13

PM7_COSMO_Volue_cubic_ang 531.1

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 3.753010780151254

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-methyl-3-nitro-benzenesulfonamide

SMILES c1cc(cc(c1C)[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)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C19H23N7O7S/c1-3-24(34(31,32)11-5-4-10(2)12(6-11)26(29)30)7-13-15(27)16(28)19(33-13)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/C19H24N7O7S/c1-3-24(34(31,32)11-5-4-10(2)12(6-11)26(29)30)7-13-15(27)16(28)19(33-13)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:17,16,19,1,2,3,18,4,5,6,9,8,14,7,12,13,11,10,15,24,21,20,22,25,23,26,32,33,27,28,29,30,31,34/E:(29,30)(31,32)/F:m/E:m/CRV:26.5,34.6/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s3d6;s2d3;d7;s7;;s12;s12;s13;s6;;s14;s17;d4s10;s4d11;d5s7;s5s10s15;s11;s18s19;s8;s26;d26;;;s14s15;s12;s13;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;-3.719,-7.4334,0;.868,-.5079,0;-3.0517,-8.1782,0;-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;-4.6971,-7.6417,0;1.5423,-8.0837,0;.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;-.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;-4.5929,-8.1308,0;-4.8012,-7.1527,0;-5.1861,-7.7459,0;1.9137,-7.749,0;1.1709,-8.4184,0;1.877,-8.4551,0;.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 CHEMBL5188698_t0;CHEMBL5188698_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188698_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188698_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188698_t0.sdf

Formula	C₁₉H₂₃N₇O₇S
MW	493.49
InChIKey	RPGPCBUMGKYMMO-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.74
logP	2.0317
PSA	214.73
MR	118.844
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.58993
PM7_Total_Energy_ev	-6187.34355
PM7_Electronic_Energy_ev	-55664.93616
PM7_Dipole_Debye	6.54368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	428.13
PM7_COSMO_Volue_cubic_ang	531.1
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	3.753010780151254
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-methyl-3-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1C)[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)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C19H23N7O7S/c1-3-24(34(31,32)11-5-4-10(2)12(6-11)26(29)30)7-13-15(27)16(28)19(33-13)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/C19H24N7O7S/c1-3-24(34(31,32)11-5-4-10(2)12(6-11)26(29)30)7-13-15(27)16(28)19(33-13)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:17,16,19,1,2,3,18,4,5,6,9,8,14,7,12,13,11,10,15,24,21,20,22,25,23,26,32,33,27,28,29,30,31,34/E:(29,30)(31,32)/F:m/E:m/CRV:26.5,34.6/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s3d6;s2d3;d7;s7;;s12;s12;s13;s6;;s14;s17;d4s10;s4d11;d5s7;s5s10s15;s11;s18s19;s8;s26;d26;;;s14s15;s12;s13;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;-3.719,-7.4334,0;.868,-.5079,0;-3.0517,-8.1782,0;-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;-4.6971,-7.6417,0;1.5423,-8.0837,0;.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;-.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;-4.5929,-8.1308,0;-4.8012,-7.1527,0;-5.1861,-7.7459,0;1.9137,-7.749,0;1.1709,-8.4184,0;1.877,-8.4551,0;.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	CHEMBL5188698_t0;CHEMBL5188698_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188698_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188698_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188698_t0.sdf