CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192187_p0 (2534553)

Formula C₂₃H₂₅F₅N₆OS

MW 528.55

InChIKey XLQPMLTUPLZPTH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 4.4142

PSA 96.6

MR 137.15

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.78358

PM7_Total_Energy_ev -7079.68874

PM7_Electronic_Energy_ev -58538.1888

PM7_Dipole_Debye 3.16536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -1.577

PM7_COSMO_Area_square_ang 477.09

PM7_COSMO_Volue_cubic_ang 574.19

PM7_Electron_Affinity_ev 1.577

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 3.7177637243973805

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

SMILES c1ccc2c(c1)nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)CN5CCC(CC5)(F)F

Canonical_SMILES O=C(N1CCN(C[C@H]1C)c1sc(nc1c1nc2c([nH]1)cccc2)C(F)(F)F)CN1CCC(CC1)(F)F

InChI 1/C23H25F5N6OS/c1-14-12-33(10-11-34(14)17(35)13-32-8-6-22(24,25)7-9-32)20-18(31-21(36-20)23(26,27)28)19-29-15-4-2-3-5-16(15)30-19/h2-5,14H,6-13H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H25F5N6OS/c1-14-12-33(10-11-34(14)17(35)13-32-8-6-22(24,25)7-9-32)20-18(31-21(36-20)23(26,27)28)19-29-15-4-2-3-5-16(15)30-19/h2-5,14H,6-13H2,1H3,(H,29,30)/t14-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,12,13,14,15,16,17,18,22,19,5,6,11,7,9,8,10,20,23,31,32,33,34,35,24,26,25,29,27,28,30,36/E:(2,3)(4,5)(6,7)(8,9)(15,16)(24,25)(26,27,28)(29,30)/F:21,2,1,4,3,12,13,14,15,16,17,18,22,19,6,5,11,7,9,8,10,20,23,31,32,33,34,35,26,24,25,29,27,28,30,36/E:(6,7)(8,9)(24,25)(26,27,28)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s12;s13;;s16;;s18;s12s13;s19;s11;s10;s5d9;s7d10;s6s9;s8s16s18;s11s17s19;s14s15s22;d11;s20;s20;s23;s23;s23;s8s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s26;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;3.2858,.5022,0;5.8284,1.0031,0;3.3962,-4.8307,0;-.22,-4.7066,0;.1379,-6.4043,0;.7635,-4.4992,0;1.1214,-6.1969,0;3.5851,-1.4601,0;3.2729,-2.4155,0;5.2341,-1.9989,0;4.9219,-2.9543,0;-.5279,-5.6581,0;4.959,-3.9536,0;2.4178,-5.037,0;6.6373,1.5909,0;2.6938,-.3126,0;4.8754,1.3117,0;2.6938,1.3168,0;4.5641,-1.2565,0;3.9398,-3.1673,0;1.4393,-5.2433,0;4.0641,-5.575,0;-1.1456,-6.4445,0;-1.4105,-5.188,0;7.2252,.782,0;6.0495,2.3999,0;7.4463,2.1788,0;5.8275,-.0013,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;-.7152,-4.6371,0;-.2372,-4.2069,0;.324,-6.8684,0;-.2871,-6.6677,0;.5761,-4.0357,0;1.1869,-4.2333,0;1.6162,-6.2693,0;1.1371,-6.6967,0;3.5694,-.9603,0;3.0901,-1.3892,0;2.8323,-2.1792,0;2.9629,-2.8078,0;5.6754,-2.234,0;5.5418,-1.6048,0;5.4171,-3.0238,0;4.4593,-3.9722,0;4.9776,-4.4533,0;5.4587,-3.9351,0;2.5209,-5.5263,0;2.3146,-4.5478,0;2.8483,1.7923,0;

Duplicates CHEMBL5192187_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p0.sdf

Formula	C₂₃H₂₅F₅N₆OS
MW	528.55
InChIKey	XLQPMLTUPLZPTH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	4.4142
PSA	96.6
MR	137.15
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.78358
PM7_Total_Energy_ev	-7079.68874
PM7_Electronic_Energy_ev	-58538.1888
PM7_Dipole_Debye	3.16536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-1.577
PM7_COSMO_Area_square_ang	477.09
PM7_COSMO_Volue_cubic_ang	574.19
PM7_Electron_Affinity_ev	1.577
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	3.7177637243973805
OPENEYE_Name	1-[(2~{R},4~{S})-4-[4-(1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]-2-(4,4-difluoro-1-piperidyl)ethanone
SMILES	c1ccc2c(c1)nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)CN5CCC(CC5)(F)F
Canonical_SMILES	O=C(N1CCN(C[C@H]1C)c1sc(nc1c1nc2c([nH]1)cccc2)C(F)(F)F)CN1CCC(CC1)(F)F
InChI	1/C23H25F5N6OS/c1-14-12-33(10-11-34(14)17(35)13-32-8-6-22(24,25)7-9-32)20-18(31-21(36-20)23(26,27)28)19-29-15-4-2-3-5-16(15)30-19/h2-5,14H,6-13H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H25F5N6OS/c1-14-12-33(10-11-34(14)17(35)13-32-8-6-22(24,25)7-9-32)20-18(31-21(36-20)23(26,27)28)19-29-15-4-2-3-5-16(15)30-19/h2-5,14H,6-13H2,1H3,(H,29,30)/t14-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,12,13,14,15,16,17,18,22,19,5,6,11,7,9,8,10,20,23,31,32,33,34,35,24,26,25,29,27,28,30,36/E:(2,3)(4,5)(6,7)(8,9)(15,16)(24,25)(26,27,28)(29,30)/F:21,2,1,4,3,12,13,14,15,16,17,18,22,19,6,5,11,7,9,8,10,20,23,31,32,33,34,35,26,24,25,29,27,28,30,36/E:(6,7)(8,9)(24,25)(26,27,28)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s12;s13;;s16;;s18;s12s13;s19;s11;s10;s5d9;s7d10;s6s9;s8s16s18;s11s17s19;s14s15s22;d11;s20;s20;s23;s23;s23;s8s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s26;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;3.2858,.5022,0;5.8284,1.0031,0;3.3962,-4.8307,0;-.22,-4.7066,0;.1379,-6.4043,0;.7635,-4.4992,0;1.1214,-6.1969,0;3.5851,-1.4601,0;3.2729,-2.4155,0;5.2341,-1.9989,0;4.9219,-2.9543,0;-.5279,-5.6581,0;4.959,-3.9536,0;2.4178,-5.037,0;6.6373,1.5909,0;2.6938,-.3126,0;4.8754,1.3117,0;2.6938,1.3168,0;4.5641,-1.2565,0;3.9398,-3.1673,0;1.4393,-5.2433,0;4.0641,-5.575,0;-1.1456,-6.4445,0;-1.4105,-5.188,0;7.2252,.782,0;6.0495,2.3999,0;7.4463,2.1788,0;5.8275,-.0013,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;-.7152,-4.6371,0;-.2372,-4.2069,0;.324,-6.8684,0;-.2871,-6.6677,0;.5761,-4.0357,0;1.1869,-4.2333,0;1.6162,-6.2693,0;1.1371,-6.6967,0;3.5694,-.9603,0;3.0901,-1.3892,0;2.8323,-2.1792,0;2.9629,-2.8078,0;5.6754,-2.234,0;5.5418,-1.6048,0;5.4171,-3.0238,0;4.4593,-3.9722,0;4.9776,-4.4533,0;5.4587,-3.9351,0;2.5209,-5.5263,0;2.3146,-4.5478,0;2.8483,1.7923,0;
Duplicates	CHEMBL5192187_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p0.sdf