CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187581_p7 (2529502)

Formula C₂₂H₃₄N₆S₂

MW 446.67

InChIKey BCIWGARMQPTKSI-KVPMJFGMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 12

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 5.32

logP 0.4037

PSA 103.08

MR 131.956

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 466.91632

PM7_Total_Energy_ev -4615.03281

PM7_Electronic_Energy_ev -43493.1114

PM7_Dipole_Debye 5.85722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.517

PM7_LUMO_Energy_ev -5.963

PM7_COSMO_Area_square_ang 464.65

PM7_COSMO_Volue_cubic_ang 578.98

PM7_Electron_Affinity_ev 5.963

PM7_Ionization_Energy_ev 13.517

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -9.74

PM7_Electronigativity_ev 9.74

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 12.558591474715383

OPENEYE_Name 4-[2-[4-(diethylammonio)but-2-ynylsulfanyl]-7-methyl-purin-6-yl]sulfanylbut-2-ynyl-diethyl-ammonium

SMILES C(#CCSc1c2c(ncn2C)nc(n1)SCC#CC[NH+](CC)CC)C[NH+](CC)CC

Canonical_SMILES CC[NH+](CC#CCSc1nc(SCC#CC[NH+](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/p+2/fC22H34N6S2/h27-28H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:-2.5981,3.25,0;-2.3781,-5.3908,0;-1.7321,2.75,0;-2.3795,-4.3908,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.3301,5.9821,0;-5.3301,2.5179,0;-.3753,-7.388,0;-4.3753,-7.3936,0;2.1349,.7541,0;-3.4641,3.75,0;-2.3767,-6.3908,0;-.866,2.25,0;-2.3809,-3.3908,0;-3.8301,5.116,0;-4.8301,3.384,0;-1.3753,-7.3894,0;-3.3753,-7.3922,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-4.3301,4.25,0;-2.3753,-7.3908,0;0,1.75,0;-2.3823,-2.3908,0;2.9178,-1.0115,0;-2.8971,5.7321,0;-3.7631,6.2321,0;-3.0801,6.4151,0;-5.7631,2.7679,0;-4.8971,2.2679,0;-5.5801,2.0849,0;-.3746,-7.888,0;-.376,-6.888,0;.1247,-7.3873,0;-4.3746,-7.8936,0;-4.376,-6.8936,0;-4.8753,-7.3943,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-3.2141,4.183,0;-3.7141,3.317,0;-1.8767,-6.3901,0;-2.8767,-6.3915,0;-.616,2.683,0;-1.116,1.817,0;-2.8809,-3.3915,0;-1.8809,-3.3901,0;-4.2631,5.366,0;-3.3971,4.866,0;-4.3971,3.134,0;-5.2631,3.634,0;-1.376,-6.8894,0;-1.3746,-7.8894,0;-3.376,-6.8922,0;-3.3746,-7.8922,0;-4.7631,4.5,0;-2.3746,-7.8908,0;

Duplicates CHEMBL5187581_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p7.sdf

Formula	C₂₂H₃₄N₆S₂
MW	446.67
InChIKey	BCIWGARMQPTKSI-KVPMJFGMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	12
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	5.32
logP	0.4037
PSA	103.08
MR	131.956
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	466.91632
PM7_Total_Energy_ev	-4615.03281
PM7_Electronic_Energy_ev	-43493.1114
PM7_Dipole_Debye	5.85722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.517
PM7_LUMO_Energy_ev	-5.963
PM7_COSMO_Area_square_ang	464.65
PM7_COSMO_Volue_cubic_ang	578.98
PM7_Electron_Affinity_ev	5.963
PM7_Ionization_Energy_ev	13.517
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-9.74
PM7_Electronigativity_ev	9.74
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	12.558591474715383
OPENEYE_Name	4-[2-[4-(diethylammonio)but-2-ynylsulfanyl]-7-methyl-purin-6-yl]sulfanylbut-2-ynyl-diethyl-ammonium
SMILES	C(#CCSc1c2c(ncn2C)nc(n1)SCC#CC[NH+](CC)CC)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](CC#CCSc1nc(SCC#CC[NH+](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/p+2/fC22H34N6S2/h27-28H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:-2.5981,3.25,0;-2.3781,-5.3908,0;-1.7321,2.75,0;-2.3795,-4.3908,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.3301,5.9821,0;-5.3301,2.5179,0;-.3753,-7.388,0;-4.3753,-7.3936,0;2.1349,.7541,0;-3.4641,3.75,0;-2.3767,-6.3908,0;-.866,2.25,0;-2.3809,-3.3908,0;-3.8301,5.116,0;-4.8301,3.384,0;-1.3753,-7.3894,0;-3.3753,-7.3922,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-4.3301,4.25,0;-2.3753,-7.3908,0;0,1.75,0;-2.3823,-2.3908,0;2.9178,-1.0115,0;-2.8971,5.7321,0;-3.7631,6.2321,0;-3.0801,6.4151,0;-5.7631,2.7679,0;-4.8971,2.2679,0;-5.5801,2.0849,0;-.3746,-7.888,0;-.376,-6.888,0;.1247,-7.3873,0;-4.3746,-7.8936,0;-4.376,-6.8936,0;-4.8753,-7.3943,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-3.2141,4.183,0;-3.7141,3.317,0;-1.8767,-6.3901,0;-2.8767,-6.3915,0;-.616,2.683,0;-1.116,1.817,0;-2.8809,-3.3915,0;-1.8809,-3.3901,0;-4.2631,5.366,0;-3.3971,4.866,0;-4.3971,3.134,0;-5.2631,3.634,0;-1.376,-6.8894,0;-1.3746,-7.8894,0;-3.376,-6.8922,0;-3.3746,-7.8922,0;-4.7631,4.5,0;-2.3746,-7.8908,0;
Duplicates	CHEMBL5187581_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187581_p7.sdf