CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195587_p7 (2538325)

Formula C₂₂H₂₉ClN₆O₂S₂

MW 509.08

InChIKey LWSQSXUAXZUBCT-QYWJJWOXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 2.1763

PSA 121.54

MR 142.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 422.86821

PM7_Total_Energy_ev -5403.67952

PM7_Electronic_Energy_ev -48783.0073

PM7_Dipole_Debye 9.82531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.422

PM7_LUMO_Energy_ev -6.063

PM7_COSMO_Area_square_ang 484.32

PM7_COSMO_Volue_cubic_ang 582.34

PM7_Electron_Affinity_ev 6.063

PM7_Ionization_Energy_ev 13.422

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -9.7425

PM7_Electronigativity_ev 9.7425

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 12.897989706481859

OPENEYE_Name 4-[4-[2-chloro-7-methyl-6-(4-morpholin-4-ium-4-ylbut-2-ynylsulfanyl)purin-8-yl]sulfanylbut-2-ynyl]morpholin-4-ium

SMILES C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CC[NH+]3CCOCC3)C[NH+]4CCOCC4

Canonical_SMILES Clc1nc(SCC#CC[NH+]2CCOCC2)c2c(n1)nc(n2C)SCC#CC[NH+]1CCOCC1

InChI 1/C22H27ClN6O2S2/c1-27-18-19(25-22(27)33-17-5-3-7-29-10-14-31-15-11-29)24-21(23)26-20(18)32-16-4-2-6-28-8-12-30-13-9-28/h6-17H2,1H3/p+2/fC22H29ClN6O2S2/h28-29H/q+2

InChI_3D 1S/C22H27ClN6O2S2/c1-27-18-19(25-22(27)33-17-5-3-7-29-10-14-31-15-11-29)24-21(23)26-20(18)32-16-4-2-6-28-8-12-30-13-9-28/h6-17H2,1H3/p+2

AuxInfo 1/1/N:18,1,2,3,4,19,20,10,11,12,13,14,15,16,17,21,22,5,6,7,8,9,33,23,24,25,26,27,28,29,30,31,32/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;s5;;;;;;;s10;s11;s12;s13;;s1;s2;s3;s4;s6d8;s6d9;d7s8;s5s9s18;s10s11s19;s12s13s20;s14s15;s16s17;s7s21;s9s22;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/rC:-2.5981,2.5,0;4.9176,1.5867,0;-1.7321,2,0;4.4177,.7207,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;-5.9651,4.0448,0;-4.3354,4.6398,0;6.4623,4.9539,0;7.0574,3.3241,0;-6.3099,4.9891,0;-4.6801,5.5841,0;7.4065,5.2987,0;8.0016,3.6689,0;2.1349,.7541,0;-3.4641,3,0;5.4176,2.4528,0;-.866,1.5,0;3.9177,-.1454,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;-4.9796,3.875,0;6.2925,3.9684,0;-5.6691,5.7635,0;8.181,4.6579,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-5.9637,3.5448,0;-6.4574,3.9571,0;-3.9023,4.8898,0;-4.0143,4.2565,0;5.9623,4.9524,0;6.3745,5.4461,0;7.3074,2.8911,0;6.6741,3.0031,0;-6.7421,4.7378,0;-6.6331,5.3705,0;-4.6786,6.0841,0;-4.1876,5.6704,0;7.1552,5.7309,0;7.7879,5.6219,0;8.5016,3.6674,0;8.088,3.1764,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-3.7141,2.567,0;-3.2141,3.433,0;4.9846,2.7028,0;5.8506,2.2028,0;-.616,1.933,0;-1.116,1.067,0;4.3508,-.3954,0;3.4847,.1046,0;-5.1497,3.4048,0;5.8223,4.1384,0;

Duplicates CHEMBL5195587_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p7.sdf

Formula	C₂₂H₂₉ClN₆O₂S₂
MW	509.08
InChIKey	LWSQSXUAXZUBCT-QYWJJWOXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	2.1763
PSA	121.54
MR	142.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	422.86821
PM7_Total_Energy_ev	-5403.67952
PM7_Electronic_Energy_ev	-48783.0073
PM7_Dipole_Debye	9.82531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.422
PM7_LUMO_Energy_ev	-6.063
PM7_COSMO_Area_square_ang	484.32
PM7_COSMO_Volue_cubic_ang	582.34
PM7_Electron_Affinity_ev	6.063
PM7_Ionization_Energy_ev	13.422
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-9.7425
PM7_Electronigativity_ev	9.7425
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	12.897989706481859
OPENEYE_Name	4-[4-[2-chloro-7-methyl-6-(4-morpholin-4-ium-4-ylbut-2-ynylsulfanyl)purin-8-yl]sulfanylbut-2-ynyl]morpholin-4-ium
SMILES	C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CC[NH+]3CCOCC3)C[NH+]4CCOCC4
Canonical_SMILES	Clc1nc(SCC#CC[NH+]2CCOCC2)c2c(n1)nc(n2C)SCC#CC[NH+]1CCOCC1
InChI	1/C22H27ClN6O2S2/c1-27-18-19(25-22(27)33-17-5-3-7-29-10-14-31-15-11-29)24-21(23)26-20(18)32-16-4-2-6-28-8-12-30-13-9-28/h6-17H2,1H3/p+2/fC22H29ClN6O2S2/h28-29H/q+2
InChI_3D	1S/C22H27ClN6O2S2/c1-27-18-19(25-22(27)33-17-5-3-7-29-10-14-31-15-11-29)24-21(23)26-20(18)32-16-4-2-6-28-8-12-30-13-9-28/h6-17H2,1H3/p+2
AuxInfo	1/1/N:18,1,2,3,4,19,20,10,11,12,13,14,15,16,17,21,22,5,6,7,8,9,33,23,24,25,26,27,28,29,30,31,32/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;s5;;;;;;;s10;s11;s12;s13;;s1;s2;s3;s4;s6d8;s6d9;d7s8;s5s9s18;s10s11s19;s12s13s20;s14s15;s16s17;s7s21;s9s22;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/rC:-2.5981,2.5,0;4.9176,1.5867,0;-1.7321,2,0;4.4177,.7207,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;-5.9651,4.0448,0;-4.3354,4.6398,0;6.4623,4.9539,0;7.0574,3.3241,0;-6.3099,4.9891,0;-4.6801,5.5841,0;7.4065,5.2987,0;8.0016,3.6689,0;2.1349,.7541,0;-3.4641,3,0;5.4176,2.4528,0;-.866,1.5,0;3.9177,-.1454,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;-4.9796,3.875,0;6.2925,3.9684,0;-5.6691,5.7635,0;8.181,4.6579,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-5.9637,3.5448,0;-6.4574,3.9571,0;-3.9023,4.8898,0;-4.0143,4.2565,0;5.9623,4.9524,0;6.3745,5.4461,0;7.3074,2.8911,0;6.6741,3.0031,0;-6.7421,4.7378,0;-6.6331,5.3705,0;-4.6786,6.0841,0;-4.1876,5.6704,0;7.1552,5.7309,0;7.7879,5.6219,0;8.5016,3.6674,0;8.088,3.1764,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-3.7141,2.567,0;-3.2141,3.433,0;4.9846,2.7028,0;5.8506,2.2028,0;-.616,1.933,0;-1.116,1.067,0;4.3508,-.3954,0;3.4847,.1046,0;-5.1497,3.4048,0;5.8223,4.1384,0;
Duplicates	CHEMBL5195587_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p7.sdf