CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195246 (2537940)

Formula C₁₇H₂₈N₆O₅S

MW 428.51

InChIKey MNFLYFZJIYHUDR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 5

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 -0.27

logP -0.3652

PSA 183.97

MR 107.095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.98676

PM7_Total_Energy_ev -5235.00757

PM7_Electronic_Energy_ev -45176.28514

PM7_Dipole_Debye 4.83264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 424.93

PM7_COSMO_Volue_cubic_ang 497.75

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.825527578933913

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

SMILES c12c(nc(nc1NCCCO)SCCC)n(nn2)C3CC(C(C3O)O)OCCO

Canonical_SMILES OCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO

InChI 1/C17H28N6O5S/c1-2-8-29-17-19-15(18-4-3-5-24)12-16(20-17)23(22-21-12)10-9-11(28-7-6-25)14(27)13(10)26/h10-11,13-14,24-27H,2-9H2,1H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C17H28N6O5S/c1-2-8-29-17-19-15(18-4-3-5-24)12-16(20-17)23(22-21-12)10-9-11(28-7-6-25)14(27)13(10)26/h10-11,13-14,24-27H,2-9H2,1H3,(H,18,19,20)/t10-,11+,13+,14-/m1/s1

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,5,6,7,1,8,9,3,2,4,23,20,19,18,21,22,26,27,24,25,28,29/F:m/rA:57cCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;s10;;s12;s12;;s15;s11;s1;s2d4;d3s4;d18;s2s6s21;s3s13;s8;s9;s14;s15;s7s16;s4s17;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;s24;s25;s26;s27;/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;-1.7321,2,0;-.866,1.5,0;-2.5981,2.5,0;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;-3.4641,3,0;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;-1.9821,1.567,0;-1.4821,2.433,0;-.616,1.933,0;-1.116,1.067,0;-2.8481,2.067,0;-2.3481,2.933,0;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;-3.8971,2.75,0;6.4966,-7.6919,0;

Duplicates CHEMBL5195246

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195246.sdf

Formula	C₁₇H₂₈N₆O₅S
MW	428.51
InChIKey	MNFLYFZJIYHUDR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	5
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	-0.27
logP	-0.3652
PSA	183.97
MR	107.095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.98676
PM7_Total_Energy_ev	-5235.00757
PM7_Electronic_Energy_ev	-45176.28514
PM7_Dipole_Debye	4.83264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	424.93
PM7_COSMO_Volue_cubic_ang	497.75
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.825527578933913
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{R})-3-(2-hydroxyethoxy)-5-[7-(3-hydroxypropylamino)-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
SMILES	c12c(nc(nc1NCCCO)SCCC)n(nn2)C3CC(C(C3O)O)OCCO
Canonical_SMILES	OCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO
InChI	1/C17H28N6O5S/c1-2-8-29-17-19-15(18-4-3-5-24)12-16(20-17)23(22-21-12)10-9-11(28-7-6-25)14(27)13(10)26/h10-11,13-14,24-27H,2-9H2,1H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C17H28N6O5S/c1-2-8-29-17-19-15(18-4-3-5-24)12-16(20-17)23(22-21-12)10-9-11(28-7-6-25)14(27)13(10)26/h10-11,13-14,24-27H,2-9H2,1H3,(H,18,19,20)/t10-,11+,13+,14-/m1/s1
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,5,6,7,1,8,9,3,2,4,23,20,19,18,21,22,26,27,24,25,28,29/F:m/rA:57cCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;s10;;s12;s12;;s15;s11;s1;s2d4;d3s4;d18;s2s6s21;s3s13;s8;s9;s14;s15;s7s16;s4s17;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;s24;s25;s26;s27;/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;-1.7321,2,0;-.866,1.5,0;-2.5981,2.5,0;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;-3.4641,3,0;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;-1.9821,1.567,0;-1.4821,2.433,0;-.616,1.933,0;-1.116,1.067,0;-2.8481,2.067,0;-2.3481,2.933,0;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;-3.8971,2.75,0;6.4966,-7.6919,0;
Duplicates	CHEMBL5195246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195246.sdf