CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194504 (2537119)

Formula C₂₄H₂₃F₃N₆O₂S

MW 516.54

InChIKey XIFXGXPXGJFERZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 4.3224

PSA 104.62

MR 136.987

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.95609

PM7_Total_Energy_ev -6538.07219

PM7_Electronic_Energy_ev -55786.85394

PM7_Dipole_Debye 4.94365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 475.07

PM7_COSMO_Volue_cubic_ang 570.37

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.4483718274111674

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

SMILES c1cc2c(nc1)n(cn2)CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc2c1nccc2)C(F)(F)F

InChI 1/C24H23F3N6O2S/c1-15-12-31(10-11-33(15)19(34)13-32-14-29-18-4-3-9-28-21(18)32)22-20(30-23(36-22)24(25,26)27)16-5-7-17(35-2)8-6-16/h3-9,14-15H,10-13H2,1-2H3

InChI_3D 1S/C24H23F3N6O2S/c1-15-12-31(10-11-33(15)19(34)13-32-14-29-18-4-3-9-28-21(18)32)22-20(30-23(36-22)24(25,26)27)16-5-7-17(35-2)8-6-16/h3-9,14-15H,10-13H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:21,22,1,4,2,3,5,6,7,17,18,19,23,8,20,9,11,10,16,12,13,14,15,24,33,34,35,25,26,27,29,28,30,31,32,36/E:(5,6)(7,8)(25,26,27)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4;s5d6;s9;d10;d12;;;;s17;;s19;s20;;s16;s15;d7s13;d8s10;s12d15;s8s13s23;s14s17s19;s16s18s20;d16;s11s22;s24;s24;s24;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;10.0666,-1.3682,0;8.3414,-1.5524,0;.868,.5079,0;9.9599,-.3686,0;8.2347,-.5529,0;0,-1.0058,0;3.2858,-.5036,0;9.2568,-1.955,0;1.736,0,0;9.0433,.0441,0;9.4426,-3.6951,0;1.736,-1.0071,0;8.7015,-4.3664,0;10.1044,-5.1758,0;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;3.6075,-4.7886,0;9.7452,1.6275,0;3.0028,-2.2695,0;10.7747,-5.9178,0;.868,-1.5037,0;2.6938,.311,0;10.31,-4.1955,0;2.6938,-1.3184,0;6.9897,-4.0025,0;5.0235,-3.5845,0;2.6426,-3.9637,0;8.9372,1.0384,0;10.0327,-6.5882,0;11.5168,-5.2474,0;11.4451,-6.6598,0;9.1055,-5.2815,0;-.4337,.2487,0;10.5234,-1.5714,0;7.9378,-1.8475,0;.868,1.0079,0;10.3647,-.0753,0;7.777,-.3516,0;-.4327,-1.2564,0;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;3.536,-4.2937,0;3.6789,-5.2835,0;3.1126,-4.8601,0;9.4506,2.0316,0;10.0398,1.2235,0;10.1492,1.9221,0;3.4783,-2.115,0;2.5272,-2.424,0;

Duplicates CHEMBL5194504

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194504.sdf

Formula	C₂₄H₂₃F₃N₆O₂S
MW	516.54
InChIKey	XIFXGXPXGJFERZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	4.3224
PSA	104.62
MR	136.987
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.95609
PM7_Total_Energy_ev	-6538.07219
PM7_Electronic_Energy_ev	-55786.85394
PM7_Dipole_Debye	4.94365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	475.07
PM7_COSMO_Volue_cubic_ang	570.37
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.4483718274111674
OPENEYE_Name	2-imidazo[4,5-b]pyridin-3-yl-1-[(2~{R},4~{S})-4-[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1cc2c(nc1)n(cn2)CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc2c1nccc2)C(F)(F)F
InChI	1/C24H23F3N6O2S/c1-15-12-31(10-11-33(15)19(34)13-32-14-29-18-4-3-9-28-21(18)32)22-20(30-23(36-22)24(25,26)27)16-5-7-17(35-2)8-6-16/h3-9,14-15H,10-13H2,1-2H3
InChI_3D	1S/C24H23F3N6O2S/c1-15-12-31(10-11-33(15)19(34)13-32-14-29-18-4-3-9-28-21(18)32)22-20(30-23(36-22)24(25,26)27)16-5-7-17(35-2)8-6-16/h3-9,14-15H,10-13H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:21,22,1,4,2,3,5,6,7,17,18,19,23,8,20,9,11,10,16,12,13,14,15,24,33,34,35,25,26,27,29,28,30,31,32,36/E:(5,6)(7,8)(25,26,27)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4;s5d6;s9;d10;d12;;;;s17;;s19;s20;;s16;s15;d7s13;d8s10;s12d15;s8s13s23;s14s17s19;s16s18s20;d16;s11s22;s24;s24;s24;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;10.0666,-1.3682,0;8.3414,-1.5524,0;.868,.5079,0;9.9599,-.3686,0;8.2347,-.5529,0;0,-1.0058,0;3.2858,-.5036,0;9.2568,-1.955,0;1.736,0,0;9.0433,.0441,0;9.4426,-3.6951,0;1.736,-1.0071,0;8.7015,-4.3664,0;10.1044,-5.1758,0;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;3.6075,-4.7886,0;9.7452,1.6275,0;3.0028,-2.2695,0;10.7747,-5.9178,0;.868,-1.5037,0;2.6938,.311,0;10.31,-4.1955,0;2.6938,-1.3184,0;6.9897,-4.0025,0;5.0235,-3.5845,0;2.6426,-3.9637,0;8.9372,1.0384,0;10.0327,-6.5882,0;11.5168,-5.2474,0;11.4451,-6.6598,0;9.1055,-5.2815,0;-.4337,.2487,0;10.5234,-1.5714,0;7.9378,-1.8475,0;.868,1.0079,0;10.3647,-.0753,0;7.777,-.3516,0;-.4327,-1.2564,0;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;3.536,-4.2937,0;3.6789,-5.2835,0;3.1126,-4.8601,0;9.4506,2.0316,0;10.0398,1.2235,0;10.1492,1.9221,0;3.4783,-2.115,0;2.5272,-2.424,0;
Duplicates	CHEMBL5194504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194504.sdf