CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194209_t0 (2536795)

Formula C₁₈H₂₁N₇O₇S

MW 479.47

InChIKey QYZLZXKRRUJWJJ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.91

logP 1.9443

PSA 223.52

MR 113.943

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.6661

PM7_Total_Energy_ev -6037.65945

PM7_Electronic_Energy_ev -55386.59515

PM7_Dipole_Debye 7.35423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 380.69

PM7_COSMO_Volue_cubic_ang 526.02

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -5.5155

PM7_Electronigativity_ev 5.5155

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 3.606489656194428

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

SMILES c1cc(cc(c1CC)[N+](=O)[O-])S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES CCc1ccc(cc1[N](=O)O)S(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C18H21N7O7S/c1-2-9-3-4-10(5-11(9)25(28)29)33(30,31)23-6-12-14(26)15(27)18(32-12)24-8-22-13-16(19)20-7-21-17(13)24/h3-5,7-8,12,14-15,18,23,26-27H,2,6H2,1H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H22N7O7S/c1-2-9-3-4-10(5-11(9)25(28)29)33(30,31)23-6-12-14(26)15(27)18(32-12)24-8-22-13-16(19)20-7-21-17(13)24/h3-5,7-8,12,14-15,18,23,26-27H,2,6H2,1H3,(H,28,29)(H2,19,20,21)/t12-,14-,15-,18-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,18,4,5,6,9,8,14,7,12,13,11,10,15,23,20,19,21,24,22,25,31,32,26,27,28,29,30,33/E:(28,29)(30,31)/F:m/E:m/CRV:25.5,33.6/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s3d6;s2d3;d7;s7;;s12;s12;s13;;s6s16;s14;d4s10;s4d11;d5s7;s5s10s15;s11;s18;s8;s25;d25;;;s14s15;s12;s13;s9s24d28d29;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;s23;s24;s31;s32;/rC:-3.0517,-8.1782,0;-2.0685,-7.9688,0;-2.43,-6.2719,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.719,-7.4334,0;.868,-.5079,0;-3.4131,-6.4813,0;-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;-6.4087,-8.0063,0;-5.4306,-7.798,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-4.0836,-5.7394,0;-3.7764,-4.7878,0;-5.0614,-5.9491,0;-.5663,-7.7844,0;-.983,-5.8282,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.7746,-6.8063,0;-3.2067,-8.6536,0;-1.7349,-8.3413,0;-2.2771,-5.7959,0;-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;-6.5128,-7.5173,0;-6.3045,-8.4953,0;-6.8977,-8.1104,0;-5.5348,-7.3089,0;-5.3264,-8.287,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;.5381,-6.9694,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5194209_t0;CHEMBL5194209_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194209_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194209_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194209_t0.sdf

Formula	C₁₈H₂₁N₇O₇S
MW	479.47
InChIKey	QYZLZXKRRUJWJJ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.91
logP	1.9443
PSA	223.52
MR	113.943
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.6661
PM7_Total_Energy_ev	-6037.65945
PM7_Electronic_Energy_ev	-55386.59515
PM7_Dipole_Debye	7.35423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	380.69
PM7_COSMO_Volue_cubic_ang	526.02
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-5.5155
PM7_Electronigativity_ev	5.5155
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	3.606489656194428
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-4-ethyl-3-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1CC)[N+](=O)[O-])S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	CCc1ccc(cc1[N](=O)O)S(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C18H21N7O7S/c1-2-9-3-4-10(5-11(9)25(28)29)33(30,31)23-6-12-14(26)15(27)18(32-12)24-8-22-13-16(19)20-7-21-17(13)24/h3-5,7-8,12,14-15,18,23,26-27H,2,6H2,1H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H22N7O7S/c1-2-9-3-4-10(5-11(9)25(28)29)33(30,31)23-6-12-14(26)15(27)18(32-12)24-8-22-13-16(19)20-7-21-17(13)24/h3-5,7-8,12,14-15,18,23,26-27H,2,6H2,1H3,(H,28,29)(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,18,4,5,6,9,8,14,7,12,13,11,10,15,23,20,19,21,24,22,25,31,32,26,27,28,29,30,33/E:(28,29)(30,31)/F:m/E:m/CRV:25.5,33.6/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s3d6;s2d3;d7;s7;;s12;s12;s13;;s6s16;s14;d4s10;s4d11;d5s7;s5s10s15;s11;s18;s8;s25;d25;;;s14s15;s12;s13;s9s24d28d29;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;s23;s24;s31;s32;/rC:-3.0517,-8.1782,0;-2.0685,-7.9688,0;-2.43,-6.2719,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.719,-7.4334,0;.868,-.5079,0;-3.4131,-6.4813,0;-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;-6.4087,-8.0063,0;-5.4306,-7.798,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-4.0836,-5.7394,0;-3.7764,-4.7878,0;-5.0614,-5.9491,0;-.5663,-7.7844,0;-.983,-5.8282,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.7746,-6.8063,0;-3.2067,-8.6536,0;-1.7349,-8.3413,0;-2.2771,-5.7959,0;-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;-6.5128,-7.5173,0;-6.3045,-8.4953,0;-6.8977,-8.1104,0;-5.5348,-7.3089,0;-5.3264,-8.287,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;.5381,-6.9694,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5194209_t0;CHEMBL5194209_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194209_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194209_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194209_t0.sdf