CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193608 (2536115)

Formula C₂₃H₂₃F₃N₈O₂S

MW 532.55

InChIKey OHCHSHBZTNEQGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.47

logP 3.5025

PSA 130.4

MR 137.384

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.95025

PM7_Total_Energy_ev -6786.93155

PM7_Electronic_Energy_ev -58254.05721

PM7_Dipole_Debye 7.99796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.607

PM7_COSMO_Area_square_ang 491.16

PM7_COSMO_Volue_cubic_ang 582.31

PM7_Electron_Affinity_ev 1.607

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 3.8059795945945947

OPENEYE_Name 1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-yl-ethanone

SMILES c1cc2cnn(c2nc1)CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5cnc(nc5)OCC

Canonical_SMILES CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1ncc2c1nccc2)C(F)(F)F

InChI 1/C23H23F3N8O2S/c1-3-36-22-28-9-16(10-29-22)18-20(37-21(31-18)23(24,25)26)32-7-8-33(14(2)12-32)17(35)13-34-19-15(11-30-34)5-4-6-27-19/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3

InChI_3D 1S/C23H23F3N8O2S/c1-3-36-22-28-9-16(10-29-22)18-20(37-21(31-18)23(24,25)26)32-7-8-33(14(2)12-32)17(35)13-34-19-15(11-30-34)5-4-6-27-19/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:20,19,22,1,2,3,15,16,5,6,4,17,21,18,7,8,14,9,10,11,12,13,23,34,35,36,24,25,26,27,28,30,31,29,32,33,37/E:(9,10)(24,25,26)(28,29)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2s4;d5s6;s8;d7;d9;;;;;s15;;s17;s18;;s14;s20;s12;d3s10;s5d13;d6s13;d4;s9d12;s10s21s27;s11s15s17;s14s16s18;d14;s13s22;s23;s23;s23;s11s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;.868,.5079,0;0,-1.0058,0;2.6938,.311,0;7.4921,-8.0686,0;5.9923,-7.1962,0;1.736,0,0;6.9923,-7.1966,0;7.8699,-5.6826,0;1.736,-1.0071,0;7.466,-4.7678,0;9.0768,-4.5992,0;5.987,-8.9313,0;3.5435,-3.9338,0;6.1815,-3.6079,0;5.1984,-3.3989,0;5.8208,-5.3048,0;4.8376,-5.0958,0;3.8479,-5.2387,0;6.4713,-11.5324,0;3.2345,-2.9828,0;5.9765,-10.6633,0;9.9911,-4.1941,0;.868,-1.5037,0;6.9919,-8.9403,0;5.4872,-8.0593,0;3.2858,-.5036,0;8.8659,-5.5784,0;2.6938,-1.3184,0;6.4879,-4.5598,0;4.5216,-4.1418,0;2.8743,-4.677,0;5.4817,-9.7943,0;9.5859,-3.2798,0;10.3962,-5.1083,0;10.9053,-3.789,0;8.2073,-4.0963,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.8483,.7865,0;7.9921,-8.0688,0;5.7436,-6.7625,0;6.6768,-3.5393,0;6.1995,-3.1082,0;5.3866,-2.9357,0;4.7754,-3.1323,0;5.6339,-5.7686,0;6.2453,-5.569,0;4.8211,-5.5955,0;3.7764,-4.7439,0;3.9194,-5.7336,0;3.353,-5.3102,0;6.0368,-11.7797,0;6.9058,-11.285,0;6.7187,-11.9669,0;2.759,-3.1373,0;3.71,-2.8283,0;5.542,-10.9107,0;6.411,-10.416,0;

Duplicates CHEMBL5193608

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193608.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193608.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193608.sdf

Formula	C₂₃H₂₃F₃N₈O₂S
MW	532.55
InChIKey	OHCHSHBZTNEQGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.47
logP	3.5025
PSA	130.4
MR	137.384
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.95025
PM7_Total_Energy_ev	-6786.93155
PM7_Electronic_Energy_ev	-58254.05721
PM7_Dipole_Debye	7.99796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.607
PM7_COSMO_Area_square_ang	491.16
PM7_COSMO_Volue_cubic_ang	582.31
PM7_Electron_Affinity_ev	1.607
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	3.8059795945945947
OPENEYE_Name	1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-yl-ethanone
SMILES	c1cc2cnn(c2nc1)CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5cnc(nc5)OCC
Canonical_SMILES	CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1ncc2c1nccc2)C(F)(F)F
InChI	1/C23H23F3N8O2S/c1-3-36-22-28-9-16(10-29-22)18-20(37-21(31-18)23(24,25)26)32-7-8-33(14(2)12-32)17(35)13-34-19-15(11-30-34)5-4-6-27-19/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3
InChI_3D	1S/C23H23F3N8O2S/c1-3-36-22-28-9-16(10-29-22)18-20(37-21(31-18)23(24,25)26)32-7-8-33(14(2)12-32)17(35)13-34-19-15(11-30-34)5-4-6-27-19/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:20,19,22,1,2,3,15,16,5,6,4,17,21,18,7,8,14,9,10,11,12,13,23,34,35,36,24,25,26,27,28,30,31,29,32,33,37/E:(9,10)(24,25,26)(28,29)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2s4;d5s6;s8;d7;d9;;;;;s15;;s17;s18;;s14;s20;s12;d3s10;s5d13;d6s13;d4;s9d12;s10s21s27;s11s15s17;s14s16s18;d14;s13s22;s23;s23;s23;s11s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;.868,.5079,0;0,-1.0058,0;2.6938,.311,0;7.4921,-8.0686,0;5.9923,-7.1962,0;1.736,0,0;6.9923,-7.1966,0;7.8699,-5.6826,0;1.736,-1.0071,0;7.466,-4.7678,0;9.0768,-4.5992,0;5.987,-8.9313,0;3.5435,-3.9338,0;6.1815,-3.6079,0;5.1984,-3.3989,0;5.8208,-5.3048,0;4.8376,-5.0958,0;3.8479,-5.2387,0;6.4713,-11.5324,0;3.2345,-2.9828,0;5.9765,-10.6633,0;9.9911,-4.1941,0;.868,-1.5037,0;6.9919,-8.9403,0;5.4872,-8.0593,0;3.2858,-.5036,0;8.8659,-5.5784,0;2.6938,-1.3184,0;6.4879,-4.5598,0;4.5216,-4.1418,0;2.8743,-4.677,0;5.4817,-9.7943,0;9.5859,-3.2798,0;10.3962,-5.1083,0;10.9053,-3.789,0;8.2073,-4.0963,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.8483,.7865,0;7.9921,-8.0688,0;5.7436,-6.7625,0;6.6768,-3.5393,0;6.1995,-3.1082,0;5.3866,-2.9357,0;4.7754,-3.1323,0;5.6339,-5.7686,0;6.2453,-5.569,0;4.8211,-5.5955,0;3.7764,-4.7439,0;3.9194,-5.7336,0;3.353,-5.3102,0;6.0368,-11.7797,0;6.9058,-11.285,0;6.7187,-11.9669,0;2.759,-3.1373,0;3.71,-2.8283,0;5.542,-10.9107,0;6.411,-10.416,0;
Duplicates	CHEMBL5193608
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193608.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193608.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193608.sdf