CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195587_p0 (2538324)

Formula C₂₂H₂₇ClN₆O₂S₂

MW 507.07

InChIKey LWSQSXUAXZUBCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 1.7479

PSA 119.14

MR 140.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.24982

PM7_Total_Energy_ev -5389.84625

PM7_Electronic_Energy_ev -53722.32479

PM7_Dipole_Debye 6.42799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 414.45

PM7_COSMO_Volue_cubic_ang 592.97

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.623020476445396

OPENEYE_Name 4-[4-[2-chloro-7-methyl-6-(4-morpholinobut-2-ynylsulfanyl)purin-8-yl]sulfanylbut-2-ynyl]morpholine

SMILES C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CCN3CCOCC3)CN4CCOCC4

Canonical_SMILES Clc1nc(SCC#CCN2CCOCC2)c2c(n1)nc(n2C)SCC#CCN1CCOCC1

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

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

AuxInfo 1/0/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.1947,2.9975,0;-4.3272,4.5,0;5.415,4.1834,0;6.9176,3.316,0;-6.0653,3.5001,0;-5.1978,5.0026,0;5.9175,5.054,0;7.4201,4.1865,0;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;-6.0712,4.5052,0;6.9226,5.0599,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-4.8726,2.6151,0;-5.5157,2.6141,0;-4.1558,4.9697,0;-3.835,4.4123,0;5.0326,3.8612,0;5.0316,4.5044,0;7.3873,3.1445,0;6.8298,2.8237,0;-6.2353,3.0299,0;-6.558,3.585,0;-5.5176,5.3869,0;-4.8756,5.385,0;5.4473,5.224,0;6.0024,5.5467,0;7.8044,4.5065,0;7.8025,3.8644,0;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 CHEMBL5195587_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p0.sdf

Formula	C₂₂H₂₇ClN₆O₂S₂
MW	507.07
InChIKey	LWSQSXUAXZUBCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	1.7479
PSA	119.14
MR	140.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.24982
PM7_Total_Energy_ev	-5389.84625
PM7_Electronic_Energy_ev	-53722.32479
PM7_Dipole_Debye	6.42799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	414.45
PM7_COSMO_Volue_cubic_ang	592.97
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.623020476445396
OPENEYE_Name	4-[4-[2-chloro-7-methyl-6-(4-morpholinobut-2-ynylsulfanyl)purin-8-yl]sulfanylbut-2-ynyl]morpholine
SMILES	C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CCN3CCOCC3)CN4CCOCC4
Canonical_SMILES	Clc1nc(SCC#CCN2CCOCC2)c2c(n1)nc(n2C)SCC#CCN1CCOCC1
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
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
AuxInfo	1/0/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.1947,2.9975,0;-4.3272,4.5,0;5.415,4.1834,0;6.9176,3.316,0;-6.0653,3.5001,0;-5.1978,5.0026,0;5.9175,5.054,0;7.4201,4.1865,0;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;-6.0712,4.5052,0;6.9226,5.0599,0;0,1,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;-4.8726,2.6151,0;-5.5157,2.6141,0;-4.1558,4.9697,0;-3.835,4.4123,0;5.0326,3.8612,0;5.0316,4.5044,0;7.3873,3.1445,0;6.8298,2.8237,0;-6.2353,3.0299,0;-6.558,3.585,0;-5.5176,5.3869,0;-4.8756,5.385,0;5.4473,5.224,0;6.0024,5.5467,0;7.8044,4.5065,0;7.8025,3.8644,0;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	CHEMBL5195587_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195587_p0.sdf