CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198184 (2541098)

Formula C₁₆H₂₆N₆O₅S

MW 414.48

InChIKey JTTIQPPPXRYLEY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.76

logP -0.7553

PSA 183.97

MR 102.288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.94838

PM7_Total_Energy_ev -5085.00873

PM7_Electronic_Energy_ev -43055.65487

PM7_Dipole_Debye 4.96801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 404.69

PM7_COSMO_Volue_cubic_ang 476.14

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.725583609588168

OPENEYE_Name (1~{S},2~{S},3~{S},5~{R})-3-(2-hydroxyethoxy)-5-[7-(2-hydroxyethylamino)-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol

SMILES c12c(nc(nc1NCCO)SCCC)n(nn2)C3CC(C(C3O)O)OCCO

Canonical_SMILES OCCO[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1nnc2c1nc(SCCC)nc2NCCO

InChI 1/C16H26N6O5S/c1-2-7-28-16-18-14(17-3-4-23)11-15(19-16)22(21-20-11)9-8-10(27-6-5-24)13(26)12(9)25/h9-10,12-13,23-26H,2-8H2,1H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C16H26N6O5S/c1-2-7-28-16-18-14(17-3-4-23)11-15(19-16)22(21-20-11)9-8-10(27-6-5-24)13(26)12(9)25/h9-10,12-13,23-26H,2-8H2,1H3,(H,17,18,19)/t9-,10+,12+,13-/m1/s1

AuxInfo 1/1/N:10,11,12,13,14,15,16,5,6,7,1,8,9,3,2,4,22,19,18,17,20,21,25,26,23,24,27,28/F:m/rA:54cCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;s10;;s12;;s14;s11;s1;s2d4;d3s4;d17;s2s6s20;s3s12;s8;s9;s13;s14;s7s15;s4s16;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s22;s23;s24;s25;s26;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.8662,-4.3588,0;2.3665,-3.4907,0;2.1968,-5.1036,0;1.3841,-3.7001,0;1.2839,-4.6953,0;-4.3335,-.5186,0;-3.4668,-1.0173,0;-.866,1.5,0;-1.7321,2,0;5.2308,-7.3076,0;4.4217,-6.7199,0;-2.6,-1.5161,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;-.3659,-3.7056,0;.7437,-6.3598,0;-2.5981,2.5,0;6.0399,-7.8953,0;3.6127,-6.1321,0;-1.7333,-2.0149,0;3.2708,-4.0651,0;3.2008,-4.7303,0;2.8234,-3.2876,0;1.9465,-5.5364,0;1.3309,-3.2029,0;.7946,-4.5925,0;-4.0841,-.0852,0;-4.5829,-.9519,0;-4.7669,-.2692,0;-3.7162,-1.4507,0;-3.2174,-.584,0;-.616,1.933,0;-1.116,1.067,0;-1.9821,1.567,0;-1.4821,2.433,0;5.5247,-6.903,0;4.9369,-7.7121,0;4.1279,-7.1244,0;4.7156,-6.3153,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;.433,1.25,0;-.6145,-4.1393,0;.2547,-6.464,0;-3.0311,2.25,0;6.4966,-7.6919,0;

Duplicates CHEMBL5198184

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198184.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198184.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198184.sdf

Formula	C₁₆H₂₆N₆O₅S
MW	414.48
InChIKey	JTTIQPPPXRYLEY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.76
logP	-0.7553
PSA	183.97
MR	102.288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.94838
PM7_Total_Energy_ev	-5085.00873
PM7_Electronic_Energy_ev	-43055.65487
PM7_Dipole_Debye	4.96801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	404.69
PM7_COSMO_Volue_cubic_ang	476.14
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.725583609588168
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{R})-3-(2-hydroxyethoxy)-5-[7-(2-hydroxyethylamino)-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
SMILES	c12c(nc(nc1NCCO)SCCC)n(nn2)C3CC(C(C3O)O)OCCO
Canonical_SMILES	OCCO[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1nnc2c1nc(SCCC)nc2NCCO
InChI	1/C16H26N6O5S/c1-2-7-28-16-18-14(17-3-4-23)11-15(19-16)22(21-20-11)9-8-10(27-6-5-24)13(26)12(9)25/h9-10,12-13,23-26H,2-8H2,1H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C16H26N6O5S/c1-2-7-28-16-18-14(17-3-4-23)11-15(19-16)22(21-20-11)9-8-10(27-6-5-24)13(26)12(9)25/h9-10,12-13,23-26H,2-8H2,1H3,(H,17,18,19)/t9-,10+,12+,13-/m1/s1
AuxInfo	1/1/N:10,11,12,13,14,15,16,5,6,7,1,8,9,3,2,4,22,19,18,17,20,21,25,26,23,24,27,28/F:m/rA:54cCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;s10;;s12;;s14;s11;s1;s2d4;d3s4;d17;s2s6s20;s3s12;s8;s9;s13;s14;s7s15;s4s16;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s22;s23;s24;s25;s26;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.8662,-4.3588,0;2.3665,-3.4907,0;2.1968,-5.1036,0;1.3841,-3.7001,0;1.2839,-4.6953,0;-4.3335,-.5186,0;-3.4668,-1.0173,0;-.866,1.5,0;-1.7321,2,0;5.2308,-7.3076,0;4.4217,-6.7199,0;-2.6,-1.5161,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;-.3659,-3.7056,0;.7437,-6.3598,0;-2.5981,2.5,0;6.0399,-7.8953,0;3.6127,-6.1321,0;-1.7333,-2.0149,0;3.2708,-4.0651,0;3.2008,-4.7303,0;2.8234,-3.2876,0;1.9465,-5.5364,0;1.3309,-3.2029,0;.7946,-4.5925,0;-4.0841,-.0852,0;-4.5829,-.9519,0;-4.7669,-.2692,0;-3.7162,-1.4507,0;-3.2174,-.584,0;-.616,1.933,0;-1.116,1.067,0;-1.9821,1.567,0;-1.4821,2.433,0;5.5247,-6.903,0;4.9369,-7.7121,0;4.1279,-7.1244,0;4.7156,-6.3153,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;.433,1.25,0;-.6145,-4.1393,0;.2547,-6.464,0;-3.0311,2.25,0;6.4966,-7.6919,0;
Duplicates	CHEMBL5198184
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198184.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198184.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198184.sdf