CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186709_p7 (2528582)

Formula C₂₂H₂₉ClN₆S₂

MW 477.08

InChIKey BSKVFTBDZOGPMX-SVHBBBCZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

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 1

XLogP3 0

XLogP 5.63

logP 3.7035

PSA 103.08

MR 139.978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 495.7364

PM7_Total_Energy_ev -4813.70111

PM7_Electronic_Energy_ev -43996.40915

PM7_Dipole_Debye 4.90386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.542

PM7_LUMO_Energy_ev -6.127

PM7_COSMO_Area_square_ang 469.46

PM7_COSMO_Volue_cubic_ang 569.8

PM7_Electron_Affinity_ev 6.127

PM7_Ionization_Energy_ev 13.542

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -9.8345

PM7_Electronigativity_ev 9.8345

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 13.043478118678355

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

SMILES C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CC[NH+]3CCCC3)C[NH+]4CCCC4

Canonical_SMILES Clc1nc(SCC#CC[NH+]2CCCC2)c2c(n1)nc(n2C)SCC#CC[NH+]1CCCC1

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/p+2/fC22H29ClN6S2/h28-29H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+SSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.9765,5.4969,0;-5.9297,5.1894,0;7.9144,3.9654,0;7.6069,4.9185,0;-4.3927,4.6851,0;-5.9343,4.1879,0;7.1026,3.3814,0;6.6053,4.923,0;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;-5.1785,5.9542,0;-4.5425,5.7452,0;-6.4271,5.1391,0;-6.0322,5.6788,0;8.3717,4.1674,0;8.1627,3.5314,0;7.5565,5.4159,0;8.0963,5.021,0;-4.0202,5.0186,0;-4.0213,4.3502,0;-6.0398,3.6991,0;-6.4313,4.2421,0;7.4362,3.009,0;6.7678,3.0101,0;6.1166,5.0285,0;6.6595,5.4201,0;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;-5.1836,3.4185,0;5.836,4.1723,0;

Duplicates CHEMBL5186709_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p7.sdf

Formula	C₂₂H₂₉ClN₆S₂
MW	477.08
InChIKey	BSKVFTBDZOGPMX-SVHBBBCZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
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	1
XLogP3	0
XLogP	5.63
logP	3.7035
PSA	103.08
MR	139.978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	495.7364
PM7_Total_Energy_ev	-4813.70111
PM7_Electronic_Energy_ev	-43996.40915
PM7_Dipole_Debye	4.90386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.542
PM7_LUMO_Energy_ev	-6.127
PM7_COSMO_Area_square_ang	469.46
PM7_COSMO_Volue_cubic_ang	569.8
PM7_Electron_Affinity_ev	6.127
PM7_Ionization_Energy_ev	13.542
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-9.8345
PM7_Electronigativity_ev	9.8345
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	13.043478118678355
OPENEYE_Name	2-chloro-7-methyl-6,8-bis(4-pyrrolidin-1-ium-1-ylbut-2-ynylsulfanyl)purine
SMILES	C(#CCSc1c2c(nc(n1)Cl)nc(n2C)SCC#CC[NH+]3CCCC3)C[NH+]4CCCC4
Canonical_SMILES	Clc1nc(SCC#CC[NH+]2CCCC2)c2c(n1)nc(n2C)SCC#CC[NH+]1CCCC1
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/p+2/fC22H29ClN6S2/h28-29H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+SSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.9765,5.4969,0;-5.9297,5.1894,0;7.9144,3.9654,0;7.6069,4.9185,0;-4.3927,4.6851,0;-5.9343,4.1879,0;7.1026,3.3814,0;6.6053,4.923,0;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;-5.1785,5.9542,0;-4.5425,5.7452,0;-6.4271,5.1391,0;-6.0322,5.6788,0;8.3717,4.1674,0;8.1627,3.5314,0;7.5565,5.4159,0;8.0963,5.021,0;-4.0202,5.0186,0;-4.0213,4.3502,0;-6.0398,3.6991,0;-6.4313,4.2421,0;7.4362,3.009,0;6.7678,3.0101,0;6.1166,5.0285,0;6.6595,5.4201,0;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;-5.1836,3.4185,0;5.836,4.1723,0;
Duplicates	CHEMBL5186709_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186709_p7.sdf