CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192187_p7 (2534554)

Formula C₂₃H₂₆F₅N₆OS

MW 529.56

InChIKey XLQPMLTUPLZPTH-WCRRFVSINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 4.6284

PSA 97.8

MR 138.112

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.86475

PM7_Total_Energy_ev -7086.82923

PM7_Electronic_Energy_ev -59219.21397

PM7_Dipole_Debye 21.57578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.693

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 476.16

PM7_COSMO_Volue_cubic_ang 577.77

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 10.693

PM7_Energy_Gap_ev 6.496

PM7_Global_Hardness_ev 3.248

PM7_Global_Softness_ev 0.3078817733990148

PM7_Chemical_Potential_ev -7.445

PM7_Electronigativity_ev 7.445

PM7_Back_Donation_Energy_ev -0.812

PM7_Electrophilicity_ev 8.532639316502463

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-difluoropiperidin-1-ium-1-yl)ethanone

SMILES c1ccc2c(c1)nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)C[NH+]5CCC(CC5)(F)F

Canonical_SMILES O=C(N1CCN(C[C@H]1C)c1sc(nc1c1nc2c([nH]1)cccc2)C(F)(F)F)C[NH+]1CCC(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)/p+1/fC23H26F5N6OS/h29,32H/q+1

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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;.4581,-7.1244,0;-.9094,-6.0567,0;1.0767,-6.3321,0;-.2908,-5.2643,0;3.5851,-1.4601,0;3.2729,-2.4155,0;5.2341,-1.9989,0;4.9219,-2.9543,0;-.5318,-6.9827,0;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;.7054,-5.3981,0;4.0641,-5.575,0;-1.5097,-7.1918,0;-.4976,-7.9821,0;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;.3028,-7.5997,0;.8994,-7.3594,0;-1.2445,-5.6855,0;-1.3329,-6.3226,0;1.4107,-6.7042,0;1.5017,-6.0687,0;-.1383,-4.7882,0;-.7328,-5.0306,0;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;2.3146,-4.5478,0;2.5209,-5.5263,0;2.8483,1.7923,0;.6868,-4.8984,0;

Duplicates CHEMBL5192187_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p7.sdf

Formula	C₂₃H₂₆F₅N₆OS
MW	529.56
InChIKey	XLQPMLTUPLZPTH-WCRRFVSINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	4.6284
PSA	97.8
MR	138.112
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.86475
PM7_Total_Energy_ev	-7086.82923
PM7_Electronic_Energy_ev	-59219.21397
PM7_Dipole_Debye	21.57578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.693
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	476.16
PM7_COSMO_Volue_cubic_ang	577.77
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	10.693
PM7_Energy_Gap_ev	6.496
PM7_Global_Hardness_ev	3.248
PM7_Global_Softness_ev	0.3078817733990148
PM7_Chemical_Potential_ev	-7.445
PM7_Electronigativity_ev	7.445
PM7_Back_Donation_Energy_ev	-0.812
PM7_Electrophilicity_ev	8.532639316502463
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-difluoropiperidin-1-ium-1-yl)ethanone
SMILES	c1ccc2c(c1)nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)C[NH+]5CCC(CC5)(F)F
Canonical_SMILES	O=C(N1CCN(C[C@H]1C)c1sc(nc1c1nc2c([nH]1)cccc2)C(F)(F)F)C[NH+]1CCC(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)/p+1/fC23H26F5N6OS/h29,32H/q+1
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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;.4581,-7.1244,0;-.9094,-6.0567,0;1.0767,-6.3321,0;-.2908,-5.2643,0;3.5851,-1.4601,0;3.2729,-2.4155,0;5.2341,-1.9989,0;4.9219,-2.9543,0;-.5318,-6.9827,0;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;.7054,-5.3981,0;4.0641,-5.575,0;-1.5097,-7.1918,0;-.4976,-7.9821,0;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;.3028,-7.5997,0;.8994,-7.3594,0;-1.2445,-5.6855,0;-1.3329,-6.3226,0;1.4107,-6.7042,0;1.5017,-6.0687,0;-.1383,-4.7882,0;-.7328,-5.0306,0;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;2.3146,-4.5478,0;2.5209,-5.5263,0;2.8483,1.7923,0;.6868,-4.8984,0;
Duplicates	CHEMBL5192187_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192187_p7.sdf