CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186709_p0 (2528581)

Formula C₂₂H₂₇ClN₆S₂

MW 475.07

InChIKey BSKVFTBDZOGPMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 3.2751

PSA 100.68

MR 138.053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.42161

PM7_Total_Energy_ev -4799.83064

PM7_Electronic_Energy_ev -46915.19007

PM7_Dipole_Debye 6.47195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 415.4

PM7_COSMO_Volue_cubic_ang 572.4

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 3.4249649940499802

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

SMILES C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CCN3CCCC3)CN4CCCC4

Canonical_SMILES Clc1nc(SCC#CCN2CCCC2)c2c(n1)nc(n2C)SCC#CCN1CCCC1

InChI 1/C22H27ClN6S2/c1-27-18-19(25-22(27)31-17-9-7-15-29-12-4-5-13-29)24-21(23)26-20(18)30-16-8-6-14-28-10-2-3-11-28/h2-5,10-17H2,1H3

InChI_3D 1S/C22H27ClN6S2/c1-27-18-19(25-22(27)31-17-9-7-15-29-12-4-5-13-29)24-21(23)26-20(18)30-16-8-6-14-28-10-2-3-11-28/h2-5,10-17H2,1H3

AuxInfo 1/0/N:18,10,11,12,13,1,2,3,4,14,15,16,17,19,20,21,22,5,6,7,8,9,31,23,24,25,26,27,28,29,30/E:(2,3)(4,5)(10,11)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;s5;;;;s10;;s12;s10;s11;s12;s13;;s1;s2;s3;s4;s6d8;s6d9;d7s8;s5s9s18;s14s15s19;s16s17s20;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;/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;-5.4138,4.7067,0;-5.9159,3.8401,0;7.1241,4.4026,0;6.2576,4.9046,0;-4.4366,4.4947,0;-5.2486,3.0932,0;6.9122,3.4254,0;5.5107,4.2373,0;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;-4.3301,3.5,0;5.9175,3.3188,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-5.8701,4.9111,0;-5.2577,5.1817,0;-6.2516,3.4696,0;-6.3197,4.1349,0;7.3286,4.8589,0;7.5992,4.2466,0;5.887,5.2403,0;6.5524,5.3085,0;-4.3833,4.9919,0;-3.9366,4.4947,0;-4.9998,2.6595,0;-5.6541,2.8006,0;7.4094,3.3721,0;6.9122,2.9254,0;5.077,3.9884,0;5.2181,4.6428,0;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;

Duplicates CHEMBL5186709_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p0.sdf

Formula	C₂₂H₂₇ClN₆S₂
MW	475.07
InChIKey	BSKVFTBDZOGPMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	3.2751
PSA	100.68
MR	138.053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.42161
PM7_Total_Energy_ev	-4799.83064
PM7_Electronic_Energy_ev	-46915.19007
PM7_Dipole_Debye	6.47195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	415.4
PM7_COSMO_Volue_cubic_ang	572.4
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	3.4249649940499802
OPENEYE_Name	2-chloro-7-methyl-6,8-bis(4-pyrrolidin-1-ylbut-2-ynylsulfanyl)purine
SMILES	C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CCN3CCCC3)CN4CCCC4
Canonical_SMILES	Clc1nc(SCC#CCN2CCCC2)c2c(n1)nc(n2C)SCC#CCN1CCCC1
InChI	1/C22H27ClN6S2/c1-27-18-19(25-22(27)31-17-9-7-15-29-12-4-5-13-29)24-21(23)26-20(18)30-16-8-6-14-28-10-2-3-11-28/h2-5,10-17H2,1H3
InChI_3D	1S/C22H27ClN6S2/c1-27-18-19(25-22(27)31-17-9-7-15-29-12-4-5-13-29)24-21(23)26-20(18)30-16-8-6-14-28-10-2-3-11-28/h2-5,10-17H2,1H3
AuxInfo	1/0/N:18,10,11,12,13,1,2,3,4,14,15,16,17,19,20,21,22,5,6,7,8,9,31,23,24,25,26,27,28,29,30/E:(2,3)(4,5)(10,11)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;s5;;;;s10;;s12;s10;s11;s12;s13;;s1;s2;s3;s4;s6d8;s6d9;d7s8;s5s9s18;s14s15s19;s16s17s20;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;/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;-5.4138,4.7067,0;-5.9159,3.8401,0;7.1241,4.4026,0;6.2576,4.9046,0;-4.4366,4.4947,0;-5.2486,3.0932,0;6.9122,3.4254,0;5.5107,4.2373,0;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;-4.3301,3.5,0;5.9175,3.3188,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-5.8701,4.9111,0;-5.2577,5.1817,0;-6.2516,3.4696,0;-6.3197,4.1349,0;7.3286,4.8589,0;7.5992,4.2466,0;5.887,5.2403,0;6.5524,5.3085,0;-4.3833,4.9919,0;-3.9366,4.4947,0;-4.9998,2.6595,0;-5.6541,2.8006,0;7.4094,3.3721,0;6.9122,2.9254,0;5.077,3.9884,0;5.2181,4.6428,0;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;
Duplicates	CHEMBL5186709_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p0.sdf