CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187581_p0 (2529501)

Formula C₂₂H₃₂N₆S₂

MW 444.66

InChIKey BCIWGARMQPTKSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

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 5.32

logP 3.2379

PSA 100.68

MR 129.441

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.46754

PM7_Total_Energy_ev -4600.81496

PM7_Electronic_Energy_ev -44097.88845

PM7_Dipole_Debye 7.5408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 440.75

PM7_COSMO_Volue_cubic_ang 582.89

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.018355089861435

OPENEYE_Name 4-[2-[4-(diethylamino)but-2-ynylsulfanyl]-7-methyl-purin-6-yl]sulfanyl-~{N},~{N}-diethyl-but-2-yn-1-amine

SMILES C(#CCSc1c2c(ncn2C)nc(n1)SCC#CCN(CC)CC)CN(CC)CC

Canonical_SMILES CCN(CC#CCSc1nc(SCC#CCN(CC)CC)c2c(n1)ncn2C)CC

InChI 1/C22H32N6S2/c1-6-27(7-2)14-10-12-16-29-21-19-20(23-18-26(19)5)24-22(25-21)30-17-13-11-15-28(8-3)9-4/h18H,6-9,14-17H2,1-5H3

InChI_3D 1S/C22H32N6S2/c1-6-27(7-2)14-10-12-16-29-21-19-20(23-18-26(19)5)24-22(25-21)30-17-13-11-15-28(8-3)9-4/h18H,6-9,14-17H2,1-5H3

AuxInfo 1/0/N:10,11,12,13,14,19,20,21,22,1,2,3,4,15,16,17,18,5,6,7,8,9,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(6,7)(8,9)/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;d6;s6;;;;;;;s1;s2;s3;s4;s10;s11;s12;s13;d5s7;s7d9;d8s9;s5s6s14;s15s19s20;s16s21s22;s8s17;s9s18;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-2.5981,2.5,0;-1.7291,-5.0149,0;-1.7321,2,0;-1.7305,-4.0149,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-4.3301,5.5,0;-6.0622,2.5,0;-3.457,-8.0173,0;.0071,-8.0125,0;2.1349,.7541,0;-3.4641,3,0;-1.7277,-6.0149,0;-.866,1.5,0;-1.7319,-3.0149,0;-4.3301,4.5,0;-5.1962,3,0;-2.5916,-7.5161,0;-.8596,-7.5137,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-4.3301,3.5,0;-1.7263,-7.0149,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-3.8301,5.5,0;-4.8301,5.5,0;-4.3301,6,0;-6.3122,2.933,0;-5.8122,2.067,0;-6.4952,2.25,0;-3.7076,-7.5847,0;-3.2064,-8.45,0;-3.8896,-8.2679,0;-.2423,-8.4458,0;.2565,-7.5791,0;.4405,-8.2619,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.2277,-6.0156,0;-1.2277,-6.0142,0;-.616,1.933,0;-1.116,1.067,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-4.8301,4.5,0;-3.8301,4.5,0;-4.9462,2.567,0;-5.4462,3.433,0;-2.341,-7.9488,0;-2.8422,-7.0835,0;-.6102,-7.0803,0;-1.109,-7.9471,0;

Duplicates CHEMBL5187581_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p0.sdf

Formula	C₂₂H₃₂N₆S₂
MW	444.66
InChIKey	BCIWGARMQPTKSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
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	5.32
logP	3.2379
PSA	100.68
MR	129.441
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.46754
PM7_Total_Energy_ev	-4600.81496
PM7_Electronic_Energy_ev	-44097.88845
PM7_Dipole_Debye	7.5408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	440.75
PM7_COSMO_Volue_cubic_ang	582.89
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.018355089861435
OPENEYE_Name	4-[2-[4-(diethylamino)but-2-ynylsulfanyl]-7-methyl-purin-6-yl]sulfanyl-~{N},~{N}-diethyl-but-2-yn-1-amine
SMILES	C(#CCSc1c2c(ncn2C)nc(n1)SCC#CCN(CC)CC)CN(CC)CC
Canonical_SMILES	CCN(CC#CCSc1nc(SCC#CCN(CC)CC)c2c(n1)ncn2C)CC
InChI	1/C22H32N6S2/c1-6-27(7-2)14-10-12-16-29-21-19-20(23-18-26(19)5)24-22(25-21)30-17-13-11-15-28(8-3)9-4/h18H,6-9,14-17H2,1-5H3
InChI_3D	1S/C22H32N6S2/c1-6-27(7-2)14-10-12-16-29-21-19-20(23-18-26(19)5)24-22(25-21)30-17-13-11-15-28(8-3)9-4/h18H,6-9,14-17H2,1-5H3
AuxInfo	1/0/N:10,11,12,13,14,19,20,21,22,1,2,3,4,15,16,17,18,5,6,7,8,9,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(6,7)(8,9)/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;d6;s6;;;;;;;s1;s2;s3;s4;s10;s11;s12;s13;d5s7;s7d9;d8s9;s5s6s14;s15s19s20;s16s21s22;s8s17;s9s18;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-2.5981,2.5,0;-1.7291,-5.0149,0;-1.7321,2,0;-1.7305,-4.0149,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-4.3301,5.5,0;-6.0622,2.5,0;-3.457,-8.0173,0;.0071,-8.0125,0;2.1349,.7541,0;-3.4641,3,0;-1.7277,-6.0149,0;-.866,1.5,0;-1.7319,-3.0149,0;-4.3301,4.5,0;-5.1962,3,0;-2.5916,-7.5161,0;-.8596,-7.5137,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-4.3301,3.5,0;-1.7263,-7.0149,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-3.8301,5.5,0;-4.8301,5.5,0;-4.3301,6,0;-6.3122,2.933,0;-5.8122,2.067,0;-6.4952,2.25,0;-3.7076,-7.5847,0;-3.2064,-8.45,0;-3.8896,-8.2679,0;-.2423,-8.4458,0;.2565,-7.5791,0;.4405,-8.2619,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.2277,-6.0156,0;-1.2277,-6.0142,0;-.616,1.933,0;-1.116,1.067,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-4.8301,4.5,0;-3.8301,4.5,0;-4.9462,2.567,0;-5.4462,3.433,0;-2.341,-7.9488,0;-2.8422,-7.0835,0;-.6102,-7.0803,0;-1.109,-7.9471,0;
Duplicates	CHEMBL5187581_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p0.sdf