CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191949_p0 (2534301)

Formula C₂₄H₃₁ClN₆S₂

MW 503.12

InChIKey MXPPYKOBMXPWAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

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 2

XLogP3 0

XLogP 6.62

logP 4.0553

PSA 100.68

MR 147.667

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.79417

PM7_Total_Energy_ev -5099.9565

PM7_Electronic_Energy_ev -53263.85494

PM7_Dipole_Debye 6.41696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 420.24

PM7_COSMO_Volue_cubic_ang 602.38

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 3.414642915867361

OPENEYE_Name 2-chloro-7-methyl-6,8-bis[4-(1-piperidyl)but-2-ynylsulfanyl]purine

SMILES C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CCN3CCCCC3)CN4CCCCC4

Canonical_SMILES Clc1nc(SCC#CCN2CCCCC2)c2c(n1)nc(n2C)SCC#CCN1CCCCC1

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

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

AuxInfo 1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.0712,4.5052,0;6.9226,5.0599,0;-5.2066,5.0077,0;-6.0741,3.5052,0;7.4252,4.1954,0;5.9226,5.0628,0;-4.3361,4.5051,0;-5.2036,3.0026,0;6.9227,3.3248,0;5.4201,4.1922,0;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;-6.5637,4.4189,0;-6.2426,4.9749,0;6.8363,5.5524,0;7.3923,5.2314,0;-5.5287,5.3901,0;-4.8856,5.3911,0;-6.2456,3.0355,0;-6.5663,3.593,0;7.8076,4.5175,0;7.8086,3.8744,0;5.4529,5.2342,0;6.0104,5.555,0;-4.166,4.9753,0;-3.8433,4.4202,0;-4.8837,2.6183,0;-5.5257,2.6202,0;7.3929,3.1548,0;6.8378,2.8321,0;5.0358,3.8723,0;5.0377,4.5144,0;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 CHEMBL5191949_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p0.sdf

Formula	C₂₄H₃₁ClN₆S₂
MW	503.12
InChIKey	MXPPYKOBMXPWAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
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	2
XLogP3	0
XLogP	6.62
logP	4.0553
PSA	100.68
MR	147.667
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.79417
PM7_Total_Energy_ev	-5099.9565
PM7_Electronic_Energy_ev	-53263.85494
PM7_Dipole_Debye	6.41696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	420.24
PM7_COSMO_Volue_cubic_ang	602.38
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	3.414642915867361
OPENEYE_Name	2-chloro-7-methyl-6,8-bis[4-(1-piperidyl)but-2-ynylsulfanyl]purine
SMILES	C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CCN3CCCCC3)CN4CCCCC4
Canonical_SMILES	Clc1nc(SCC#CCN2CCCCC2)c2c(n1)nc(n2C)SCC#CCN1CCCCC1
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
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
AuxInfo	1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.0712,4.5052,0;6.9226,5.0599,0;-5.2066,5.0077,0;-6.0741,3.5052,0;7.4252,4.1954,0;5.9226,5.0628,0;-4.3361,4.5051,0;-5.2036,3.0026,0;6.9227,3.3248,0;5.4201,4.1922,0;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;-6.5637,4.4189,0;-6.2426,4.9749,0;6.8363,5.5524,0;7.3923,5.2314,0;-5.5287,5.3901,0;-4.8856,5.3911,0;-6.2456,3.0355,0;-6.5663,3.593,0;7.8076,4.5175,0;7.8086,3.8744,0;5.4529,5.2342,0;6.0104,5.555,0;-4.166,4.9753,0;-3.8433,4.4202,0;-4.8837,2.6183,0;-5.5257,2.6202,0;7.3929,3.1548,0;6.8378,2.8321,0;5.0358,3.8723,0;5.0377,4.5144,0;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	CHEMBL5191949_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191949_p0.sdf