CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186326_t0 (2528171)

Formula C₁₉H₂₀F₃N₇O₇S

MW 547.47

InChIKey FGQFLEOCJZSNGH-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

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 2

XLogP3 0

XLogP -1.13

logP 2.7421

PSA 214.73

MR 118.88

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.00423

PM7_Total_Energy_ev -7543.93726

PM7_Electronic_Energy_ev -69809.29777

PM7_Dipole_Debye 5.47804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -1.741

PM7_COSMO_Area_square_ang 411.47

PM7_COSMO_Volue_cubic_ang 566.51

PM7_Electron_Affinity_ev 1.741

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -5.576

PM7_Electronigativity_ev 5.576

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 4.053686571056063

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-2-nitro-4-(trifluoromethyl)benzenesulfonamide

SMILES c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC

Canonical_SMILES CCN(S(=O)(=O)c1ccc(cc1[N](=O)O)C(F)(F)F)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C19H20F3N7O7S/c1-2-27(37(34,35)12-4-3-9(19(20,21)22)5-10(12)29(32)33)6-11-14(30)15(31)18(36-11)28-8-26-13-16(23)24-7-25-17(13)28/h3-5,7-8,11,14-15,18,30-31H,2,6H2,1H3,(H2,23,24,25)/f/h23H2

InChI_3D 1S/C19H21F3N7O7S/c1-2-27(37(34,35)12-4-3-9(19(20,21)22)5-10(12)29(32)33)6-11-14(30)15(31)18(36-11)28-8-26-13-16(23)24-7-25-17(13)28/h3-5,7-8,11,14-15,18,30-31H,2,6H2,1H3,(H,32,33)(H2,23,24,25)/t11-,14-,15-,18-/m1/s1

AuxInfo 1/1/N:16,18,1,2,3,17,4,5,6,8,14,9,7,12,13,11,10,15,19,34,35,36,24,21,20,22,25,23,26,32,33,27,28,29,30,31,37/E:(20,21,22)(32,33)(34,35)/F:m/E:m/CRV:29.5,37.6/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;s2d8;d7;s7;;s12;s12;s13;;s14;s16;s6;d4s10;s4d11;d5s7;s5s10s15;s11;s17s18;s8;s26;d26;;;s14s15;s12;s13;s19;s19;s19;s9s25d29d30;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s24;s24;s32;s33;/rC:-3.4131,-6.4813,0;-2.43,-6.2719,0;-3.0517,-8.1782,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.719,-7.4334,0;.868,-.5079,0;-2.0685,-7.9688,0;-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;.512,-5.6468,0;.8729,-7.3408,0;-4.6971,-7.6417,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-.9009,-9.2723,0;.0778,-9.0669,0;-1.2123,-10.2226,0;-.983,-5.8282,0;-.5663,-7.7844,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.4887,-8.6198,0;-4.9054,-6.6637,0;-5.6751,-7.85,0;-.7746,-6.8063,0;-3.7484,-6.1104,0;-2.2771,-5.7959,0;-3.2067,-8.6536,0;-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;.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 CHEMBL5186326_t0;CHEMBL5186326_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186326_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186326_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186326_t0.sdf

Formula	C₁₉H₂₀F₃N₇O₇S
MW	547.47
InChIKey	FGQFLEOCJZSNGH-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
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	2
XLogP3	0
XLogP	-1.13
logP	2.7421
PSA	214.73
MR	118.88
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.00423
PM7_Total_Energy_ev	-7543.93726
PM7_Electronic_Energy_ev	-69809.29777
PM7_Dipole_Debye	5.47804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-1.741
PM7_COSMO_Area_square_ang	411.47
PM7_COSMO_Volue_cubic_ang	566.51
PM7_Electron_Affinity_ev	1.741
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-5.576
PM7_Electronigativity_ev	5.576
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	4.053686571056063
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-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC
Canonical_SMILES	CCN(S(=O)(=O)c1ccc(cc1[N](=O)O)C(F)(F)F)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C19H20F3N7O7S/c1-2-27(37(34,35)12-4-3-9(19(20,21)22)5-10(12)29(32)33)6-11-14(30)15(31)18(36-11)28-8-26-13-16(23)24-7-25-17(13)28/h3-5,7-8,11,14-15,18,30-31H,2,6H2,1H3,(H2,23,24,25)/f/h23H2
InChI_3D	1S/C19H21F3N7O7S/c1-2-27(37(34,35)12-4-3-9(19(20,21)22)5-10(12)29(32)33)6-11-14(30)15(31)18(36-11)28-8-26-13-16(23)24-7-25-17(13)28/h3-5,7-8,11,14-15,18,30-31H,2,6H2,1H3,(H,32,33)(H2,23,24,25)/t11-,14-,15-,18-/m1/s1
AuxInfo	1/1/N:16,18,1,2,3,17,4,5,6,8,14,9,7,12,13,11,10,15,19,34,35,36,24,21,20,22,25,23,26,32,33,27,28,29,30,31,37/E:(20,21,22)(32,33)(34,35)/F:m/E:m/CRV:29.5,37.6/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;s2d8;d7;s7;;s12;s12;s13;;s14;s16;s6;d4s10;s4d11;d5s7;s5s10s15;s11;s17s18;s8;s26;d26;;;s14s15;s12;s13;s19;s19;s19;s9s25d29d30;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s24;s24;s32;s33;/rC:-3.4131,-6.4813,0;-2.43,-6.2719,0;-3.0517,-8.1782,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.719,-7.4334,0;.868,-.5079,0;-2.0685,-7.9688,0;-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;.512,-5.6468,0;.8729,-7.3408,0;-4.6971,-7.6417,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-.9009,-9.2723,0;.0778,-9.0669,0;-1.2123,-10.2226,0;-.983,-5.8282,0;-.5663,-7.7844,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.4887,-8.6198,0;-4.9054,-6.6637,0;-5.6751,-7.85,0;-.7746,-6.8063,0;-3.7484,-6.1104,0;-2.2771,-5.7959,0;-3.2067,-8.6536,0;-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;.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	CHEMBL5186326_t0;CHEMBL5186326_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186326_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186326_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186326_t0.sdf