CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188905_t0 (2530912)

Formula C₁₈H₂₀BrN₇O₇S

MW 558.36

InChIKey RWLGAQGPXIGRMF-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

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 -1.23

logP 2.4858

PSA 214.73

MR 121.578

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.8985

PM7_Total_Energy_ev -6245.94898

PM7_Electronic_Energy_ev -55440.03683

PM7_Dipole_Debye 5.11248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -1.833

PM7_COSMO_Area_square_ang 439.45

PM7_COSMO_Volue_cubic_ang 540.36

PM7_Electron_Affinity_ev 1.833

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 4.120129138166894

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

SMILES c1cc(c(cc1S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC)[N+](=O)[O-])Br

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

InChI 1/C18H20BrN7O7S/c1-2-24(34(31,32)9-3-4-10(19)11(5-9)26(29)30)6-12-14(27)15(28)18(33-12)25-8-23-13-16(20)21-7-22-17(13)25/h3-5,7-8,12,14-15,18,27-28H,2,6H2,1H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C18H21BrN7O7S/c1-2-24(34(31,32)9-3-4-10(19)11(5-9)26(29)30)6-12-14(27)15(28)18(33-12)25-8-23-13-16(20)21-7-22-17(13)25/h3-5,7-8,12,14-15,18,27-28H,2,6H2,1H3,(H,29,30)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1

AuxInfo 1/1/N:16,18,1,2,3,17,4,5,8,9,7,14,6,12,13,11,10,15,34,23,20,19,21,24,22,25,31,32,26,27,28,29,30,33/E:(29,30)(31,32)/F:m/E:m/CRV:26.5,34.6/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;s2d7;d6;s6;;s12;s12;s13;;s14;s16;d4s10;s4d11;d5s6;s5s10s15;s11;s17s18;s7;s25;d25;;;s14s15;s12;s13;s8s24d28d29;s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;s23;s31;s32;/rC:-2.0586,-7.9667,0;-3.0417,-8.1761,0;-2.42,-6.2698,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-3.4031,-6.4792,0;-1.7527,-7.0146,0;-3.719,-7.4334,0;.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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-4.0704,-5.7343,0;-5.0491,-5.9398,0;-3.759,-4.7841,0;-.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;-4.6971,-7.6417,0;-1.7233,-8.3377,0;-3.1946,-8.6522,0;-2.265,-5.7944,0;-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 CHEMBL5188905_t0;CHEMBL5188905_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188905_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188905_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188905_t0.sdf

Formula	C₁₈H₂₀BrN₇O₇S
MW	558.36
InChIKey	RWLGAQGPXIGRMF-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
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	-1.23
logP	2.4858
PSA	214.73
MR	121.578
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.8985
PM7_Total_Energy_ev	-6245.94898
PM7_Electronic_Energy_ev	-55440.03683
PM7_Dipole_Debye	5.11248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-1.833
PM7_COSMO_Area_square_ang	439.45
PM7_COSMO_Volue_cubic_ang	540.36
PM7_Electron_Affinity_ev	1.833
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	4.120129138166894
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-4-bromo-~{N}-ethyl-3-nitro-benzenesulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC)[N+](=O)[O-])Br
Canonical_SMILES	CCN(S(=O)(=O)c1ccc(c(c1)[N](=O)O)Br)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C18H20BrN7O7S/c1-2-24(34(31,32)9-3-4-10(19)11(5-9)26(29)30)6-12-14(27)15(28)18(33-12)25-8-23-13-16(20)21-7-22-17(13)25/h3-5,7-8,12,14-15,18,27-28H,2,6H2,1H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C18H21BrN7O7S/c1-2-24(34(31,32)9-3-4-10(19)11(5-9)26(29)30)6-12-14(27)15(28)18(33-12)25-8-23-13-16(20)21-7-22-17(13)25/h3-5,7-8,12,14-15,18,27-28H,2,6H2,1H3,(H,29,30)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
AuxInfo	1/1/N:16,18,1,2,3,17,4,5,8,9,7,14,6,12,13,11,10,15,34,23,20,19,21,24,22,25,31,32,26,27,28,29,30,33/E:(29,30)(31,32)/F:m/E:m/CRV:26.5,34.6/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;s2d7;d6;s6;;s12;s12;s13;;s14;s16;d4s10;s4d11;d5s6;s5s10s15;s11;s17s18;s7;s25;d25;;;s14s15;s12;s13;s8s24d28d29;s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;s23;s31;s32;/rC:-2.0586,-7.9667,0;-3.0417,-8.1761,0;-2.42,-6.2698,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-3.4031,-6.4792,0;-1.7527,-7.0146,0;-3.719,-7.4334,0;.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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-4.0704,-5.7343,0;-5.0491,-5.9398,0;-3.759,-4.7841,0;-.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;-4.6971,-7.6417,0;-1.7233,-8.3377,0;-3.1946,-8.6522,0;-2.265,-5.7944,0;-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	CHEMBL5188905_t0;CHEMBL5188905_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188905_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188905_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188905_t0.sdf