CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191949_p7 (2534302)

Formula C₂₄H₃₃ClN₆S₂

MW 505.14

InChIKey MXPPYKOBMXPWAV-HAYCYZAFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.62

logP 4.4837

PSA 103.08

MR 149.592

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 463.90888

PM7_Total_Energy_ev -5114.35779

PM7_Electronic_Energy_ev -48339.08948

PM7_Dipole_Debye 11.43642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.279

PM7_LUMO_Energy_ev -5.901

PM7_COSMO_Area_square_ang 496.18

PM7_COSMO_Volue_cubic_ang 600.9

PM7_Electron_Affinity_ev 5.901

PM7_Ionization_Energy_ev 13.279

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -9.59

PM7_Electronigativity_ev 9.59

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 12.465180265654649

OPENEYE_Name 2-chloro-7-methyl-6,8-bis(4-piperidin-1-ium-1-ylbut-2-ynylsulfanyl)purine

SMILES C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CC[NH+]3CCCCC3)C[NH+]4CCCCC4

Canonical_SMILES Clc1nc(SCC#CC[NH+]2CCCCC2)c2c(n1)nc(n2C)SCC#CC[NH+]1CCCCC1

InChI 1/C24H31ClN6S2/c1-29-20-21(27-24(29)33-19-11-9-17-31-14-6-3-7-15-31)26-23(25)28-22(20)32-18-10-8-16-30-12-4-2-5-13-30/h2-7,12-19H2,1H3/p+2/fC24H33ClN6S2/h30-31H/q+2

InChI_3D 1S/C24H31ClN6S2/c1-29-20-21(27-24(29)33-19-11-9-17-31-14-6-3-7-15-31)26-23(25)28-22(20)32-18-10-8-16-30-12-4-2-5-13-30/h2-7,12-19H2,1H3/p+2

AuxInfo 1/1/N:20,10,11,12,13,14,15,1,2,3,4,16,17,18,19,21,22,23,24,5,6,7,8,9,33,25,26,27,28,29,30,31,32/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+SSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;s5;;;;;s10;s10;s11;s11;s12;s13;s14;s15;;s1;s2;s3;s4;s6d8;s6d9;d7s8;s5s9s20;s16s17s21;s18s19s22;s7s23;s9s24;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;/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;-5.6635,5.7655,0;8.183,4.6524,0;-4.6785,5.5928,0;-6.3101,5.0026,0;8.0103,3.6674,0;7.42,5.2988,0;-4.3366,4.6475,0;-5.9681,4.0573,0;7.0651,3.3254,0;6.4748,4.9569,0;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;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-6.0958,6.0168,0;-5.492,6.2352,0;8.4342,5.0847,0;8.6527,4.4809,0;-4.6785,6.0928,0;-4.186,5.6791,0;-6.7438,4.7539,0;-6.63,5.3869,0;8.5103,3.6674,0;8.0967,3.1749,0;7.1713,5.7326,0;7.8043,5.6188,0;-3.9036,4.8975,0;-4.0144,4.2651,0;-5.9711,3.5573,0;-6.4609,3.9724,0;7.3151,2.8924,0;6.6827,3.0032,0;5.9748,4.9598,0;6.3899,5.4496,0;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;-5.1525,3.4058,0;5.8233,4.1412,0;

Duplicates CHEMBL5191949_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p7.sdf

Formula	C₂₄H₃₃ClN₆S₂
MW	505.14
InChIKey	MXPPYKOBMXPWAV-HAYCYZAFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.62
logP	4.4837
PSA	103.08
MR	149.592
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	463.90888
PM7_Total_Energy_ev	-5114.35779
PM7_Electronic_Energy_ev	-48339.08948
PM7_Dipole_Debye	11.43642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.279
PM7_LUMO_Energy_ev	-5.901
PM7_COSMO_Area_square_ang	496.18
PM7_COSMO_Volue_cubic_ang	600.9
PM7_Electron_Affinity_ev	5.901
PM7_Ionization_Energy_ev	13.279
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-9.59
PM7_Electronigativity_ev	9.59
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	12.465180265654649
OPENEYE_Name	2-chloro-7-methyl-6,8-bis(4-piperidin-1-ium-1-ylbut-2-ynylsulfanyl)purine
SMILES	C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CC[NH+]3CCCCC3)C[NH+]4CCCCC4
Canonical_SMILES	Clc1nc(SCC#CC[NH+]2CCCCC2)c2c(n1)nc(n2C)SCC#CC[NH+]1CCCCC1
InChI	1/C24H31ClN6S2/c1-29-20-21(27-24(29)33-19-11-9-17-31-14-6-3-7-15-31)26-23(25)28-22(20)32-18-10-8-16-30-12-4-2-5-13-30/h2-7,12-19H2,1H3/p+2/fC24H33ClN6S2/h30-31H/q+2
InChI_3D	1S/C24H31ClN6S2/c1-29-20-21(27-24(29)33-19-11-9-17-31-14-6-3-7-15-31)26-23(25)28-22(20)32-18-10-8-16-30-12-4-2-5-13-30/h2-7,12-19H2,1H3/p+2
AuxInfo	1/1/N:20,10,11,12,13,14,15,1,2,3,4,16,17,18,19,21,22,23,24,5,6,7,8,9,33,25,26,27,28,29,30,31,32/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+SSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;s5;;;;;s10;s10;s11;s11;s12;s13;s14;s15;;s1;s2;s3;s4;s6d8;s6d9;d7s8;s5s9s20;s16s17s21;s18s19s22;s7s23;s9s24;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;/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;-5.6635,5.7655,0;8.183,4.6524,0;-4.6785,5.5928,0;-6.3101,5.0026,0;8.0103,3.6674,0;7.42,5.2988,0;-4.3366,4.6475,0;-5.9681,4.0573,0;7.0651,3.3254,0;6.4748,4.9569,0;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;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-6.0958,6.0168,0;-5.492,6.2352,0;8.4342,5.0847,0;8.6527,4.4809,0;-4.6785,6.0928,0;-4.186,5.6791,0;-6.7438,4.7539,0;-6.63,5.3869,0;8.5103,3.6674,0;8.0967,3.1749,0;7.1713,5.7326,0;7.8043,5.6188,0;-3.9036,4.8975,0;-4.0144,4.2651,0;-5.9711,3.5573,0;-6.4609,3.9724,0;7.3151,2.8924,0;6.6827,3.0032,0;5.9748,4.9598,0;6.3899,5.4496,0;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;-5.1525,3.4058,0;5.8233,4.1412,0;
Duplicates	CHEMBL5191949_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p7.sdf