CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193650_p0 (2536166)

Formula C₁₅H₂₁N₅O₂S

MW 335.42

InChIKey GYEBPTUFTBFLFI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 0.3976

PSA 101.22

MR 93.5657

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.11733

PM7_Total_Energy_ev -3822.9856

PM7_Electronic_Energy_ev -30344.5473

PM7_Dipole_Debye 4.78441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 331.15

PM7_COSMO_Volue_cubic_ang 410.95

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.939955190440627

OPENEYE_Name 8-[4-(diethylamino)but-2-ynylsulfanyl]-3,7-dimethyl-purine-2,6-dione

SMILES C(#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CN(CC)CC

Canonical_SMILES CCN(CC#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CC

InChI 1/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)/f/h17H

InChI_3D 1S/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)

AuxInfo 1/1/N:8,9,10,11,14,15,1,2,12,13,3,4,6,7,5,16,18,17,19,20,21,22,23/E:(1,2)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;;;;;;s1;s2;s8;s9;s4d5;s3s5s10;s6s7;s4s7s11;s12s14s15;d6;d7;s5s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:4.9176,1.5867,0;4.4177,.7207,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;7.9175,3.3189,0;4.9174,5.0508,0;2.1349,.7541,0;-.0006,-3.0116,0;5.4176,2.4528,0;3.9177,-.1454,0;6.9175,3.3189,0;5.4175,4.1848,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;5.9175,3.3188,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;7.9176,2.8189,0;7.9175,3.8189,0;8.4175,3.319,0;5.3504,5.3008,0;4.4844,4.8008,0;4.6674,5.4838,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;5.8506,2.2028,0;4.9846,2.7028,0;3.4847,.1046,0;4.3508,-.3954,0;6.9175,3.8189,0;6.9176,2.8189,0;4.9845,3.9348,0;5.8505,4.4349,0;-1.3017,-.2592,0;

Duplicates CHEMBL5193650_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p0.sdf

Formula	C₁₅H₂₁N₅O₂S
MW	335.42
InChIKey	GYEBPTUFTBFLFI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	0.3976
PSA	101.22
MR	93.5657
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.11733
PM7_Total_Energy_ev	-3822.9856
PM7_Electronic_Energy_ev	-30344.5473
PM7_Dipole_Debye	4.78441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	331.15
PM7_COSMO_Volue_cubic_ang	410.95
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.939955190440627
OPENEYE_Name	8-[4-(diethylamino)but-2-ynylsulfanyl]-3,7-dimethyl-purine-2,6-dione
SMILES	C(#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CN(CC)CC
Canonical_SMILES	CCN(CC#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CC
InChI	1/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)/f/h17H
InChI_3D	1S/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)
AuxInfo	1/1/N:8,9,10,11,14,15,1,2,12,13,3,4,6,7,5,16,18,17,19,20,21,22,23/E:(1,2)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;;;;;;s1;s2;s8;s9;s4d5;s3s5s10;s6s7;s4s7s11;s12s14s15;d6;d7;s5s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:4.9176,1.5867,0;4.4177,.7207,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;7.9175,3.3189,0;4.9174,5.0508,0;2.1349,.7541,0;-.0006,-3.0116,0;5.4176,2.4528,0;3.9177,-.1454,0;6.9175,3.3189,0;5.4175,4.1848,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;5.9175,3.3188,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;7.9176,2.8189,0;7.9175,3.8189,0;8.4175,3.319,0;5.3504,5.3008,0;4.4844,4.8008,0;4.6674,5.4838,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;5.8506,2.2028,0;4.9846,2.7028,0;3.4847,.1046,0;4.3508,-.3954,0;6.9175,3.8189,0;6.9176,2.8189,0;4.9845,3.9348,0;5.8505,4.4349,0;-1.3017,-.2592,0;
Duplicates	CHEMBL5193650_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193650_p0.sdf