CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192156 (2534522)

Formula C₂₄H₂₅F₃N₈O₃S

MW 562.57

InChIKey RYHBCLVDDXPZFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.92

logP 3.129

PSA 139.63

MR 143.276

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.93618

PM7_Total_Energy_ev -7232.07317

PM7_Electronic_Energy_ev -63393.88413

PM7_Dipole_Debye 6.06257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -1.636

PM7_COSMO_Area_square_ang 521.17

PM7_COSMO_Volue_cubic_ang 614.82

PM7_Electron_Affinity_ev 1.636

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -5.3405

PM7_Electronigativity_ev 5.3405

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.8494992914023487

OPENEYE_Name 2-imidazo[4,5-b]pyridin-3-yl-1-[(2~{R},4~{S})-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-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)c5cnc(nc5)OCCOC

Canonical_SMILES COCCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc2c1nccc2)C(F)(F)F

InChI 1/C24H25F3N8O3S/c1-15-12-33(6-7-35(15)18(36)13-34-14-31-17-4-3-5-28-20(17)34)21-19(32-22(39-21)24(25,26)27)16-10-29-23(30-11-16)38-9-8-37-2/h3-5,10-11,14-15H,6-9,12-13H2,1-2H3

InChI_3D 1S/C24H25F3N8O3S/c1-15-12-33(6-7-35(15)18(36)13-34-14-31-17-4-3-5-28-20(17)34)21-19(32-22(39-21)24(25,26)27)16-10-29-23(30-11-16)38-9-8-37-2/h3-5,10-11,14-15H,6-9,12-13H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,15,16,23,22,4,5,17,21,6,18,7,8,14,9,10,11,12,13,24,36,37,38,25,26,27,28,29,31,30,32,33,35,34,39/E:(10,11)(25,26,27)(29,30)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2;s7;d8;d9;;;;;s15;;s17;s18;;s14;;s22;s12;d3s10;s4d13;d5s13;d6s8;s9d12;s6s10s21;s11s15s17;s14s16s18;d14;s13s22;s20s23;s24;s24;s24;s11s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;.868,.5079,0;0,-1.0058,0;7.6049,-1.3904,0;9.3304,-1.2088,0;3.2858,-.5036,0;8.5232,-1.799,0;1.736,0,0;8.709,-3.5391,0;1.736,-1.0071,0;7.9679,-4.2105,0;9.3708,-5.0198,0;8.3101,.1946,0;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;11.4503,3.5321,0;3.0028,-2.2695,0;9.0187,1.775,0;9.8292,2.3607,0;10.0411,-5.7618,0;.868,-1.5037,0;7.4938,-.3916,0;9.2284,-.214,0;2.6938,.311,0;9.5764,-4.0395,0;2.6938,-1.3184,0;6.9897,-4.0025,0;5.0235,-3.5845,0;2.6426,-3.9637,0;8.2081,1.1894,0;10.6398,2.9464,0;9.2991,-6.4322,0;10.7832,-5.0915,0;10.7115,-6.5039,0;8.3719,-5.1255,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.2013,-1.6856,0;9.7873,-1.412,0;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;11.7431,3.1268,0;11.1575,3.9373,0;11.8556,3.8249,0;3.4783,-2.115,0;2.5272,-2.424,0;8.7258,2.1803,0;9.3115,1.3698,0;10.1221,1.9554,0;9.5364,2.766,0;

Duplicates CHEMBL5192156

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192156.sdf

Formula	C₂₄H₂₅F₃N₈O₃S
MW	562.57
InChIKey	RYHBCLVDDXPZFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.92
logP	3.129
PSA	139.63
MR	143.276
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.93618
PM7_Total_Energy_ev	-7232.07317
PM7_Electronic_Energy_ev	-63393.88413
PM7_Dipole_Debye	6.06257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-1.636
PM7_COSMO_Area_square_ang	521.17
PM7_COSMO_Volue_cubic_ang	614.82
PM7_Electron_Affinity_ev	1.636
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-5.3405
PM7_Electronigativity_ev	5.3405
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.8494992914023487
OPENEYE_Name	2-imidazo[4,5-b]pyridin-3-yl-1-[(2~{R},4~{S})-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-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)c5cnc(nc5)OCCOC
Canonical_SMILES	COCCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc2c1nccc2)C(F)(F)F
InChI	1/C24H25F3N8O3S/c1-15-12-33(6-7-35(15)18(36)13-34-14-31-17-4-3-5-28-20(17)34)21-19(32-22(39-21)24(25,26)27)16-10-29-23(30-11-16)38-9-8-37-2/h3-5,10-11,14-15H,6-9,12-13H2,1-2H3
InChI_3D	1S/C24H25F3N8O3S/c1-15-12-33(6-7-35(15)18(36)13-34-14-31-17-4-3-5-28-20(17)34)21-19(32-22(39-21)24(25,26)27)16-10-29-23(30-11-16)38-9-8-37-2/h3-5,10-11,14-15H,6-9,12-13H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,15,16,23,22,4,5,17,21,6,18,7,8,14,9,10,11,12,13,24,36,37,38,25,26,27,28,29,31,30,32,33,35,34,39/E:(10,11)(25,26,27)(29,30)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2;s7;d8;d9;;;;;s15;;s17;s18;;s14;;s22;s12;d3s10;s4d13;d5s13;d6s8;s9d12;s6s10s21;s11s15s17;s14s16s18;d14;s13s22;s20s23;s24;s24;s24;s11s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;.868,.5079,0;0,-1.0058,0;7.6049,-1.3904,0;9.3304,-1.2088,0;3.2858,-.5036,0;8.5232,-1.799,0;1.736,0,0;8.709,-3.5391,0;1.736,-1.0071,0;7.9679,-4.2105,0;9.3708,-5.0198,0;8.3101,.1946,0;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;11.4503,3.5321,0;3.0028,-2.2695,0;9.0187,1.775,0;9.8292,2.3607,0;10.0411,-5.7618,0;.868,-1.5037,0;7.4938,-.3916,0;9.2284,-.214,0;2.6938,.311,0;9.5764,-4.0395,0;2.6938,-1.3184,0;6.9897,-4.0025,0;5.0235,-3.5845,0;2.6426,-3.9637,0;8.2081,1.1894,0;10.6398,2.9464,0;9.2991,-6.4322,0;10.7832,-5.0915,0;10.7115,-6.5039,0;8.3719,-5.1255,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.2013,-1.6856,0;9.7873,-1.412,0;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;11.7431,3.1268,0;11.1575,3.9373,0;11.8556,3.8249,0;3.4783,-2.115,0;2.5272,-2.424,0;8.7258,2.1803,0;9.3115,1.3698,0;10.1221,1.9554,0;9.5364,2.766,0;
Duplicates	CHEMBL5192156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192156.sdf