CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197065 (2539913)

Formula C₂₂H₂₁F₃N₈OS

MW 502.52

InChIKey VLHHCRXKWPFNLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.2

logP 3.4122

PSA 121.17

MR 131.051

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.1662

PM7_Total_Energy_ev -6342.73865

PM7_Electronic_Energy_ev -53179.23996

PM7_Dipole_Debye 5.01571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 458.42

PM7_COSMO_Volue_cubic_ang 548.15

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -5.3665

PM7_Electronigativity_ev 5.3665

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.878696599326599

OPENEYE_Name 2-imidazo[4,5-b]pyridin-3-yl-1-[(2~{R},4~{S})-2-methyl-4-[4-(2-methylpyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]piperazin-1-yl]ethanone

SMILES c1cc2c(nc1)n(cn2)CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5cnc(nc5)C

Canonical_SMILES Cc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc2c1nccc2)C(F)(F)F

InChI 1/C22H21F3N8OS/c1-13-10-31(6-7-33(13)17(34)11-32-12-29-16-4-3-5-26-19(16)32)20-18(15-8-27-14(2)28-9-15)30-21(35-20)22(23,24)25/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3

InChI_3D 1S/C22H21F3N8OS/c1-13-10-31(6-7-33(13)17(34)11-32-12-29-16-4-3-5-26-19(16)32)20-18(15-8-27-14(2)28-9-15)30-21(35-20)22(23,24)25/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:20,19,1,2,3,15,16,4,5,17,21,6,18,12,7,8,14,9,10,11,13,22,32,33,34,23,24,25,26,27,29,28,30,31,35/E:(8,9)(23,24,25)(27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2;s7;d8;d9;;;;;s15;;s17;s12;s18;s14;s13;d3s10;s4d12;d5s12;d6s8;s9d13;s6s10s21;s11s15s17;s14s16s18;d14;s22;s22;s22;s11s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;.868,.5079,0;0,-1.0058,0;6.489,-6.6389,0;7.9914,-7.5069,0;3.2858,-.5036,0;7.4941,-6.6393,0;1.736,0,0;8.3718,-5.1253,0;1.736,-1.0071,0;7.9679,-4.2105,0;6.4884,-8.3737,0;9.5787,-4.0419,0;3.3117,-3.2205,0;6.6834,-3.0506,0;5.7003,-2.8416,0;6.3226,-4.7475,0;5.3395,-4.5384,0;5.9905,-9.241,0;3.6075,-4.7886,0;3.0028,-2.2695,0;10.4929,-3.6368,0;.868,-1.5037,0;5.9812,-7.5061,0;7.4935,-8.3741,0;2.6938,.311,0;9.3678,-5.0211,0;2.6938,-1.3184,0;6.9897,-4.0025,0;5.0235,-3.5845,0;2.6426,-3.9637,0;10.0878,-2.7225,0;10.8981,-4.551,0;11.4072,-3.2316,0;8.7092,-3.539,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;6.2404,-6.2051,0;8.4914,-7.5071,0;3.7858,-.5036,0;7.1787,-2.9819,0;6.7013,-2.5509,0;5.8885,-2.3784,0;5.2773,-2.575,0;6.1357,-5.2112,0;6.7471,-5.0117,0;5.323,-5.0382,0;5.5569,-8.9921,0;6.4242,-9.4899,0;5.7416,-9.6746,0;3.536,-4.2937,0;3.6789,-5.2835,0;3.1126,-4.8601,0;2.5272,-2.424,0;3.4783,-2.115,0;

Duplicates CHEMBL5197065

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197065.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197065.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197065.sdf

Formula	C₂₂H₂₁F₃N₈OS
MW	502.52
InChIKey	VLHHCRXKWPFNLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.2
logP	3.4122
PSA	121.17
MR	131.051
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.1662
PM7_Total_Energy_ev	-6342.73865
PM7_Electronic_Energy_ev	-53179.23996
PM7_Dipole_Debye	5.01571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	458.42
PM7_COSMO_Volue_cubic_ang	548.15
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-5.3665
PM7_Electronigativity_ev	5.3665
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.878696599326599
OPENEYE_Name	2-imidazo[4,5-b]pyridin-3-yl-1-[(2~{R},4~{S})-2-methyl-4-[4-(2-methylpyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]piperazin-1-yl]ethanone
SMILES	c1cc2c(nc1)n(cn2)CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5cnc(nc5)C
Canonical_SMILES	Cc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc2c1nccc2)C(F)(F)F
InChI	1/C22H21F3N8OS/c1-13-10-31(6-7-33(13)17(34)11-32-12-29-16-4-3-5-26-19(16)32)20-18(15-8-27-14(2)28-9-15)30-21(35-20)22(23,24)25/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChI_3D	1S/C22H21F3N8OS/c1-13-10-31(6-7-33(13)17(34)11-32-12-29-16-4-3-5-26-19(16)32)20-18(15-8-27-14(2)28-9-15)30-21(35-20)22(23,24)25/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:20,19,1,2,3,15,16,4,5,17,21,6,18,12,7,8,14,9,10,11,13,22,32,33,34,23,24,25,26,27,29,28,30,31,35/E:(8,9)(23,24,25)(27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2;s7;d8;d9;;;;;s15;;s17;s12;s18;s14;s13;d3s10;s4d12;d5s12;d6s8;s9d13;s6s10s21;s11s15s17;s14s16s18;d14;s22;s22;s22;s11s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;.868,.5079,0;0,-1.0058,0;6.489,-6.6389,0;7.9914,-7.5069,0;3.2858,-.5036,0;7.4941,-6.6393,0;1.736,0,0;8.3718,-5.1253,0;1.736,-1.0071,0;7.9679,-4.2105,0;6.4884,-8.3737,0;9.5787,-4.0419,0;3.3117,-3.2205,0;6.6834,-3.0506,0;5.7003,-2.8416,0;6.3226,-4.7475,0;5.3395,-4.5384,0;5.9905,-9.241,0;3.6075,-4.7886,0;3.0028,-2.2695,0;10.4929,-3.6368,0;.868,-1.5037,0;5.9812,-7.5061,0;7.4935,-8.3741,0;2.6938,.311,0;9.3678,-5.0211,0;2.6938,-1.3184,0;6.9897,-4.0025,0;5.0235,-3.5845,0;2.6426,-3.9637,0;10.0878,-2.7225,0;10.8981,-4.551,0;11.4072,-3.2316,0;8.7092,-3.539,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;6.2404,-6.2051,0;8.4914,-7.5071,0;3.7858,-.5036,0;7.1787,-2.9819,0;6.7013,-2.5509,0;5.8885,-2.3784,0;5.2773,-2.575,0;6.1357,-5.2112,0;6.7471,-5.0117,0;5.323,-5.0382,0;5.5569,-8.9921,0;6.4242,-9.4899,0;5.7416,-9.6746,0;3.536,-4.2937,0;3.6789,-5.2835,0;3.1126,-4.8601,0;2.5272,-2.424,0;3.4783,-2.115,0;
Duplicates	CHEMBL5197065
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197065.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197065.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197065.sdf