CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108239 (8803)

Formula C₂₀H₂₅N₇O₄S

MW 459.52

InChIKey YKFJMGBQYHHFHW-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.45

logP -0.6352

PSA 158.59

MR 126.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.83576

PM7_Total_Energy_ev -5455.45455

PM7_Electronic_Energy_ev -44712.81167

PM7_Dipole_Debye 8.84074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 454.05

PM7_COSMO_Volue_cubic_ang 518.47

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.070086934156379

OPENEYE_Name 3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyridazin-3-ylpiperazin-1-yl)ethyl]propanamide

SMILES c1cc(nnc1)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1cccnn1

InChI 1/C20H25N7O4S/c28-17(3-6-27-15-4-11-32-13-14(15)19(30)23-20(27)31)21-12-18(29)26-9-7-25(8-10-26)16-2-1-5-22-24-16/h1-2,5H,3-4,6-13H2,(H,21,28)(H,23,30,31)/f/h21,23H

InChI_3D 1S/C20H25N7O4S/c28-17(3-6-27-15-4-11-32-13-14(15)19(30)23-20(27)31)21-12-18(29)26-9-7-25(8-10-26)16-2-1-5-22-24-16/h1-2,5H,3-4,6-13H2,(H,21,28)(H,23,30,31)

AuxInfo 1/1/N:1,2,19,12,3,20,13,14,15,16,17,18,11,5,6,4,10,9,7,8,27,21,23,22,24,26,25,31,30,28,29,32/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;;;;s5;s6;;;s13;s14;s12;s9;s10;s19;d3;d4s21;s7s8;s4s13s14;s6s8s20;s9s15s16;s10s18;d7;d8;d9;d10;s11s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s27;/rC:6.9379,-8.0037,0;6.07,-7.5068,0;6.9387,-9.0088,0;5.2031,-8.0052,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4724,-8.0066,0;4.3406,-6.5047,0;2.6022,-7.5036,0;3.4704,-6.0017,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;6.0718,-9.517,0;5.2039,-9.0103,0;0,1.0057,0;4.3373,-7.5047,0;.868,-.4978,0;2.5969,-6.4987,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8649,-6.4978,0;.0002,-3.9973,0;3.4774,1.0034,0;7.3703,-7.7527,0;6.0696,-7.0068,0;7.3727,-9.2571,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7943,-8.3892,0;3.1512,-8.3898,0;4.5123,-6.0351,0;4.8328,-6.5927,0;2.4319,-7.9737,0;2.1095,-7.4185,0;3.1507,-5.6173,0;3.7927,-5.6195,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;

Duplicates CHEMBL108239

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108239.sdf

Formula	C₂₀H₂₅N₇O₄S
MW	459.52
InChIKey	YKFJMGBQYHHFHW-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.45
logP	-0.6352
PSA	158.59
MR	126.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.83576
PM7_Total_Energy_ev	-5455.45455
PM7_Electronic_Energy_ev	-44712.81167
PM7_Dipole_Debye	8.84074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	454.05
PM7_COSMO_Volue_cubic_ang	518.47
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.070086934156379
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyridazin-3-ylpiperazin-1-yl)ethyl]propanamide
SMILES	c1cc(nnc1)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1cccnn1
InChI	1/C20H25N7O4S/c28-17(3-6-27-15-4-11-32-13-14(15)19(30)23-20(27)31)21-12-18(29)26-9-7-25(8-10-26)16-2-1-5-22-24-16/h1-2,5H,3-4,6-13H2,(H,21,28)(H,23,30,31)/f/h21,23H
InChI_3D	1S/C20H25N7O4S/c28-17(3-6-27-15-4-11-32-13-14(15)19(30)23-20(27)31)21-12-18(29)26-9-7-25(8-10-26)16-2-1-5-22-24-16/h1-2,5H,3-4,6-13H2,(H,21,28)(H,23,30,31)
AuxInfo	1/1/N:1,2,19,12,3,20,13,14,15,16,17,18,11,5,6,4,10,9,7,8,27,21,23,22,24,26,25,31,30,28,29,32/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;;;;s5;s6;;;s13;s14;s12;s9;s10;s19;d3;d4s21;s7s8;s4s13s14;s6s8s20;s9s15s16;s10s18;d7;d8;d9;d10;s11s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s27;/rC:6.9379,-8.0037,0;6.07,-7.5068,0;6.9387,-9.0088,0;5.2031,-8.0052,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4724,-8.0066,0;4.3406,-6.5047,0;2.6022,-7.5036,0;3.4704,-6.0017,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;6.0718,-9.517,0;5.2039,-9.0103,0;0,1.0057,0;4.3373,-7.5047,0;.868,-.4978,0;2.5969,-6.4987,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8649,-6.4978,0;.0002,-3.9973,0;3.4774,1.0034,0;7.3703,-7.7527,0;6.0696,-7.0068,0;7.3727,-9.2571,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7943,-8.3892,0;3.1512,-8.3898,0;4.5123,-6.0351,0;4.8328,-6.5927,0;2.4319,-7.9737,0;2.1095,-7.4185,0;3.1507,-5.6173,0;3.7927,-5.6195,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;
Duplicates	CHEMBL108239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108239.sdf