CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193530 (2536035)

Formula C₂₃H₂₅F₃N₈O₃S₂

MW 582.62

InChIKey SYSKEPYLVQXZET-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.91

logP 4.138

PSA 166.59

MR 145.667

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.11613

PM7_Total_Energy_ev -7286.92006

PM7_Electronic_Energy_ev -64081.32783

PM7_Dipole_Debye 8.28274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.814

PM7_COSMO_Area_square_ang 522.89

PM7_COSMO_Volue_cubic_ang 621.68

PM7_Electron_Affinity_ev 1.814

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 4.082062577490013

OPENEYE_Name 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-2-methyl-4-[4-(6-methylsulfonyl-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]piperazin-1-yl]ethanone

SMILES c1cc(cc2c1nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)Cn5c(nc(n5)C)C)S(=O)(=O)C

Canonical_SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1nc2c([nH]1)cc(cc2)S(=O)(=O)C)C(F)(F)F

InChI 1/C23H25F3N8O3S2/c1-12-10-32(7-8-33(12)18(35)11-34-14(3)27-13(2)31-34)21-19(30-22(38-21)23(24,25)26)20-28-16-6-5-15(39(4,36)37)9-17(16)29-20/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,28,29)/f/h29H

InChI_3D 1S/C23H25F3N8O3S2/c1-12-10-32(7-8-33(12)18(35)11-34-14(3)27-13(2)31-34)21-19(30-22(38-21)23(24,25)26)20-28-16-6-5-15(39(4,36)37)9-17(16)29-20/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,28,29)/t12-/m1/s1

AuxInfo 1/1/N:20,18,19,21,2,1,14,15,3,16,22,17,10,11,6,4,5,13,7,9,8,12,23,35,36,37,26,24,28,25,27,30,31,29,32,33,34,38,39/E:(24,25,26)(36,37)/F:m/E:m/CRV:39.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;;;;;;s14;;s16;s10;s11;s17;;s13;s12;s4d9;s7d12;s10d11;d10;s5s9;s11s22s27;s8s14s16;s13s15s17;d13;;;s23;s23;s23;s8s12;s6s21d33d34;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;.7811,7.0534,0;1.4451,5.5783,0;6.5784,.0016,0;4.1456,5.8352,0;4.3349,2.4646,0;4.0226,3.4199,0;5.9838,3.0036,0;5.6715,3.9589,0;.1087,7.7935,0;1.5525,4.5841,0;5.7362,5.7077,0;-1.735,2.0008,0;3.1671,6.0414,0;7.3875,-.5861,0;2.6938,-.3126,0;5.6255,-.307,0;.5762,6.0731,0;1.7766,7.1638,0;2.6938,1.3168,0;2.1886,6.2476,0;5.3139,2.2611,0;4.6894,4.1718,0;4.8134,6.5795,0;-1.365,.6358,0;-.37,2.3708,0;7.9752,.2229,0;6.7997,-1.3952,0;8.1965,-1.1738,0;6.5774,1.0061,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.3192,1.9648,0;3.8399,2.3937,0;3.582,3.1836,0;3.7125,3.8122,0;6.4251,3.2387,0;6.2916,2.6095,0;6.1667,4.0284,0;-.2614,7.4573,0;.4787,8.1298,0;-.2276,8.1636,0;2.0496,4.6378,0;1.0554,4.5304,0;1.6062,4.087,0;5.2366,5.7262,0;6.2359,5.6892,0;5.7547,6.2074,0;-1.4862,2.4345,0;-1.9837,1.567,0;-2.1687,2.2495,0;3.2702,6.5306,0;3.064,5.5521,0;2.8483,1.7923,0;

Duplicates CHEMBL5193530

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193530.sdf

Formula	C₂₃H₂₅F₃N₈O₃S₂
MW	582.62
InChIKey	SYSKEPYLVQXZET-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.91
logP	4.138
PSA	166.59
MR	145.667
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.11613
PM7_Total_Energy_ev	-7286.92006
PM7_Electronic_Energy_ev	-64081.32783
PM7_Dipole_Debye	8.28274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.814
PM7_COSMO_Area_square_ang	522.89
PM7_COSMO_Volue_cubic_ang	621.68
PM7_Electron_Affinity_ev	1.814
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	4.082062577490013
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-2-methyl-4-[4-(6-methylsulfonyl-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]piperazin-1-yl]ethanone
SMILES	c1cc(cc2c1nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)Cn5c(nc(n5)C)C)S(=O)(=O)C
Canonical_SMILES	C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1nc2c([nH]1)cc(cc2)S(=O)(=O)C)C(F)(F)F
InChI	1/C23H25F3N8O3S2/c1-12-10-32(7-8-33(12)18(35)11-34-14(3)27-13(2)31-34)21-19(30-22(38-21)23(24,25)26)20-28-16-6-5-15(39(4,36)37)9-17(16)29-20/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,28,29)/f/h29H
InChI_3D	1S/C23H25F3N8O3S2/c1-12-10-32(7-8-33(12)18(35)11-34-14(3)27-13(2)31-34)21-19(30-22(38-21)23(24,25)26)20-28-16-6-5-15(39(4,36)37)9-17(16)29-20/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,28,29)/t12-/m1/s1
AuxInfo	1/1/N:20,18,19,21,2,1,14,15,3,16,22,17,10,11,6,4,5,13,7,9,8,12,23,35,36,37,26,24,28,25,27,30,31,29,32,33,34,38,39/E:(24,25,26)(36,37)/F:m/E:m/CRV:39.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;;;;;;s14;;s16;s10;s11;s17;;s13;s12;s4d9;s7d12;s10d11;d10;s5s9;s11s22s27;s8s14s16;s13s15s17;d13;;;s23;s23;s23;s8s12;s6s21d33d34;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;.7811,7.0534,0;1.4451,5.5783,0;6.5784,.0016,0;4.1456,5.8352,0;4.3349,2.4646,0;4.0226,3.4199,0;5.9838,3.0036,0;5.6715,3.9589,0;.1087,7.7935,0;1.5525,4.5841,0;5.7362,5.7077,0;-1.735,2.0008,0;3.1671,6.0414,0;7.3875,-.5861,0;2.6938,-.3126,0;5.6255,-.307,0;.5762,6.0731,0;1.7766,7.1638,0;2.6938,1.3168,0;2.1886,6.2476,0;5.3139,2.2611,0;4.6894,4.1718,0;4.8134,6.5795,0;-1.365,.6358,0;-.37,2.3708,0;7.9752,.2229,0;6.7997,-1.3952,0;8.1965,-1.1738,0;6.5774,1.0061,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.3192,1.9648,0;3.8399,2.3937,0;3.582,3.1836,0;3.7125,3.8122,0;6.4251,3.2387,0;6.2916,2.6095,0;6.1667,4.0284,0;-.2614,7.4573,0;.4787,8.1298,0;-.2276,8.1636,0;2.0496,4.6378,0;1.0554,4.5304,0;1.6062,4.087,0;5.2366,5.7262,0;6.2359,5.6892,0;5.7547,6.2074,0;-1.4862,2.4345,0;-1.9837,1.567,0;-2.1687,2.2495,0;3.2702,6.5306,0;3.064,5.5521,0;2.8483,1.7923,0;
Duplicates	CHEMBL5193530
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193530.sdf