CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185762 (2527560)

Formula C₂₄H₂₄F₃N₇O₂S

MW 531.56

InChIKey OLVSYMSHMPDLDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 4.1075

PSA 117.51

MR 139.589

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.3586

PM7_Total_Energy_ev -6737.83319

PM7_Electronic_Energy_ev -57971.49506

PM7_Dipole_Debye 5.57773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -1.721

PM7_COSMO_Area_square_ang 494.78

PM7_COSMO_Volue_cubic_ang 586.47

PM7_Electron_Affinity_ev 1.721

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -5.4145

PM7_Electronigativity_ev 5.4145

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 3.9687031609584404

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

SMILES c1ccc2c(c1)ncn2CC(=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)Cn1cnc2c1cccc2)C(F)(F)F

InChI 1/C24H24F3N7O2S/c1-3-36-23-28-10-16(11-29-23)20-21(37-22(31-20)24(25,26)27)32-8-9-34(15(2)12-32)19(35)13-33-14-30-17-6-4-5-7-18(17)33/h4-7,10-11,14-15H,3,8-9,12-13H2,1-2H3

InChI_3D 1S/C24H24F3N7O2S/c1-3-36-23-28-10-16(11-29-23)20-21(37-22(31-20)24(25,26)27)32-8-9-34(15(2)12-32)19(35)13-33-14-30-17-6-4-5-7-18(17)33/h4-7,10-11,14-15H,3,8-9,12-13H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:21,20,23,1,2,3,4,16,17,5,6,18,22,7,19,8,9,10,15,11,12,13,14,24,34,35,36,25,26,27,28,30,29,31,32,33,37/E:(10,11)(25,26,27)(28,29)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s8;d11;;;;;s16;;s18;s19;;s15;s21;s13;s5d14;d6s14;d7s9;s11d13;s7s10s22;s12s16s18;s15s17s19;d15;s14s23;s24;s24;s24;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.8713,1.2325,0;8.5968,1.0507,0;3.2858,.5022,0;7.7896,1.641,0;1.736,-.0013,0;1.736,1.0058,0;7.9756,3.3811,0;7.2345,4.0525,0;8.6375,4.8617,0;7.5763,-.3526,0;3.3119,3.2189,0;5.9499,2.8928,0;4.9668,2.6838,0;5.5893,4.5897,0;4.6062,4.3807,0;3.6164,4.5237,0;9.0953,-2.5188,0;3.0029,2.2678,0;8.2848,-1.9331,0;9.3079,5.6037,0;6.7601,.2337,0;8.4947,.0559,0;2.6938,-.3126,0;8.8431,3.8814,0;2.6938,1.3168,0;6.2563,3.8446,0;4.2901,3.4268,0;2.6428,3.9621,0;7.4743,-1.3473,0;8.5659,6.2741,0;10.0499,4.9333,0;9.9783,6.3457,0;7.6386,4.9675,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.4677,1.5277,0;9.0537,1.2539,0;3.7858,.5022,0;6.4452,2.8241,0;5.9678,2.3931,0;5.155,2.2206,0;4.5438,2.4172,0;5.4024,5.0534,0;6.0138,4.8538,0;4.5897,4.8804,0;3.5449,4.0289,0;3.6879,5.0186,0;3.1216,4.5952,0;8.8024,-2.9241,0;9.3882,-2.1136,0;9.5005,-2.8117,0;2.5273,2.4224,0;3.4784,2.1133,0;7.9919,-2.3383,0;8.5777,-1.5278,0;

Duplicates CHEMBL5185762

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185762.sdf

Formula	C₂₄H₂₄F₃N₇O₂S
MW	531.56
InChIKey	OLVSYMSHMPDLDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	4.1075
PSA	117.51
MR	139.589
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.3586
PM7_Total_Energy_ev	-6737.83319
PM7_Electronic_Energy_ev	-57971.49506
PM7_Dipole_Debye	5.57773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-1.721
PM7_COSMO_Area_square_ang	494.78
PM7_COSMO_Volue_cubic_ang	586.47
PM7_Electron_Affinity_ev	1.721
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-5.4145
PM7_Electronigativity_ev	5.4145
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	3.9687031609584404
OPENEYE_Name	2-(benzimidazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1ccc2c(c1)ncn2CC(=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)Cn1cnc2c1cccc2)C(F)(F)F
InChI	1/C24H24F3N7O2S/c1-3-36-23-28-10-16(11-29-23)20-21(37-22(31-20)24(25,26)27)32-8-9-34(15(2)12-32)19(35)13-33-14-30-17-6-4-5-7-18(17)33/h4-7,10-11,14-15H,3,8-9,12-13H2,1-2H3
InChI_3D	1S/C24H24F3N7O2S/c1-3-36-23-28-10-16(11-29-23)20-21(37-22(31-20)24(25,26)27)32-8-9-34(15(2)12-32)19(35)13-33-14-30-17-6-4-5-7-18(17)33/h4-7,10-11,14-15H,3,8-9,12-13H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:21,20,23,1,2,3,4,16,17,5,6,18,22,7,19,8,9,10,15,11,12,13,14,24,34,35,36,25,26,27,28,30,29,31,32,33,37/E:(10,11)(25,26,27)(28,29)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s8;d11;;;;;s16;;s18;s19;;s15;s21;s13;s5d14;d6s14;d7s9;s11d13;s7s10s22;s12s16s18;s15s17s19;d15;s14s23;s24;s24;s24;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.8713,1.2325,0;8.5968,1.0507,0;3.2858,.5022,0;7.7896,1.641,0;1.736,-.0013,0;1.736,1.0058,0;7.9756,3.3811,0;7.2345,4.0525,0;8.6375,4.8617,0;7.5763,-.3526,0;3.3119,3.2189,0;5.9499,2.8928,0;4.9668,2.6838,0;5.5893,4.5897,0;4.6062,4.3807,0;3.6164,4.5237,0;9.0953,-2.5188,0;3.0029,2.2678,0;8.2848,-1.9331,0;9.3079,5.6037,0;6.7601,.2337,0;8.4947,.0559,0;2.6938,-.3126,0;8.8431,3.8814,0;2.6938,1.3168,0;6.2563,3.8446,0;4.2901,3.4268,0;2.6428,3.9621,0;7.4743,-1.3473,0;8.5659,6.2741,0;10.0499,4.9333,0;9.9783,6.3457,0;7.6386,4.9675,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.4677,1.5277,0;9.0537,1.2539,0;3.7858,.5022,0;6.4452,2.8241,0;5.9678,2.3931,0;5.155,2.2206,0;4.5438,2.4172,0;5.4024,5.0534,0;6.0138,4.8538,0;4.5897,4.8804,0;3.5449,4.0289,0;3.6879,5.0186,0;3.1216,4.5952,0;8.8024,-2.9241,0;9.3882,-2.1136,0;9.5005,-2.8117,0;2.5273,2.4224,0;3.4784,2.1133,0;7.9919,-2.3383,0;8.5777,-1.5278,0;
Duplicates	CHEMBL5185762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185762.sdf