CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189681 (2531780)

Formula C₂₆H₁₈F₅N₃O₄S

MW 563.51

InChIKey LZTBBNONIGEIKH-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

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 2

XLogP3 0

XLogP 6.61

logP 6.9411

PSA 117.79

MR 133.347

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.36858

PM7_Total_Energy_ev -7679.9594

PM7_Electronic_Energy_ev -61357.13533

PM7_Dipole_Debye 5.09582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 516.12

PM7_COSMO_Volue_cubic_ang 588.71

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.5018272378516624

OPENEYE_Name ~{N}-[6-fluoro-5-[4-fluoro-3-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

SMILES c1cc(cc(c1)OC(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3cc4c(cc3F)sc(n4)NC(=O)C5CC5

Canonical_SMILES O=C(Nc1cc(ccc1F)Oc1cc2nc(sc2cc1F)NC(=O)C1CC1)Cc1cccc(c1)OC(F)(F)F

InChI 1/C26H18F5N3O4S/c27-17-7-6-15(10-19(17)32-23(35)9-13-2-1-3-16(8-13)38-26(29,30)31)37-21-12-20-22(11-18(21)28)39-25(33-20)34-24(36)14-4-5-14/h1-3,6-8,10-12,14H,4-5,9H2,(H,32,35)(H,33,34,36)/f/h32,34H

InChI_3D 1S/C26H18F5N3O4S/c27-17-7-6-15(10-19(17)32-23(35)9-13-2-1-3-16(8-13)38-26(29,30)31)37-21-12-20-22(11-18(21)28)39-25(33-20)34-24(36)14-4-5-14/h1-3,6-8,10-12,14H,4-5,9H2,(H,32,35)(H,33,34,36)

AuxInfo 1/1/N:1,2,3,22,23,4,5,6,25,8,9,7,10,24,14,13,16,17,12,11,15,18,21,20,19,26,34,35,36,37,38,28,27,29,31,30,32,33,39/E:(4,5)(29,30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7;s8;d3s6;s4d8;s7;s5d12;s9d15;d9s11;;;;;s22;s20s22s23;s10s21;;s11d19;s12s21;s19s20;d20;d21;s14s15;s13s26;s16;s17;s26;s26;s26;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s28;s29;/rC:3.4879,-7.7412,0;2.6218,-7.2413,0;4.3569,-7.2361,0;-1.7296,-2.75,0;-1.7281,-3.7552,0;3.485,-5.7361,0;.868,-.4978,0;.0054,-2.7475,0;.868,1.5138,0;2.6159,-6.2412,0;1.736,-.0012,0;.0069,-3.7527,0;4.3599,-6.2309,0;-.8628,-2.2512,0;;-.8599,-4.2616,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;.8795,-5.2489,0;5.9604,2.355,0;6.7267,1.7126,0;5.7857,1.3685,0;1.7477,-5.7451,0;6.7403,-5.8489,0;2.6938,-.3125,0;.8751,-4.2489,0;4.2858,.5024,0;4.2857,2.2344,0;.0157,-5.7527,0;-.8653,-.5013,0;5.8728,-5.3515,0;-.8584,-5.2616,0;-.8675,1.5032,0;6.2429,-6.7164,0;7.2378,-4.9814,0;7.6078,-6.3464,0;2.6938,1.3169,0;3.4886,-8.2412,0;2.1895,-7.4925,0;4.7899,-7.4861,0;-2.1626,-2.5,0;-2.1615,-4.0045,0;3.482,-5.2361,0;.8677,-.9978,0;.4377,-2.4962,0;.868,2.0138,0;6.2104,2.788,0;5.4906,2.5262,0;6.9772,1.2798,0;7.1095,2.0342,0;5.873,.8761,0;1.9958,-5.311,0;1.4996,-6.1792,0;1.307,-3.997,0;4.5358,.0694,0;

Duplicates CHEMBL5189681

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189681.sdf

Formula	C₂₆H₁₈F₅N₃O₄S
MW	563.51
InChIKey	LZTBBNONIGEIKH-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
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	2
XLogP3	0
XLogP	6.61
logP	6.9411
PSA	117.79
MR	133.347
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.36858
PM7_Total_Energy_ev	-7679.9594
PM7_Electronic_Energy_ev	-61357.13533
PM7_Dipole_Debye	5.09582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	516.12
PM7_COSMO_Volue_cubic_ang	588.71
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.5018272378516624
OPENEYE_Name	~{N}-[6-fluoro-5-[4-fluoro-3-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILES	c1cc(cc(c1)OC(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3cc4c(cc3F)sc(n4)NC(=O)C5CC5
Canonical_SMILES	O=C(Nc1cc(ccc1F)Oc1cc2nc(sc2cc1F)NC(=O)C1CC1)Cc1cccc(c1)OC(F)(F)F
InChI	1/C26H18F5N3O4S/c27-17-7-6-15(10-19(17)32-23(35)9-13-2-1-3-16(8-13)38-26(29,30)31)37-21-12-20-22(11-18(21)28)39-25(33-20)34-24(36)14-4-5-14/h1-3,6-8,10-12,14H,4-5,9H2,(H,32,35)(H,33,34,36)/f/h32,34H
InChI_3D	1S/C26H18F5N3O4S/c27-17-7-6-15(10-19(17)32-23(35)9-13-2-1-3-16(8-13)38-26(29,30)31)37-21-12-20-22(11-18(21)28)39-25(33-20)34-24(36)14-4-5-14/h1-3,6-8,10-12,14H,4-5,9H2,(H,32,35)(H,33,34,36)
AuxInfo	1/1/N:1,2,3,22,23,4,5,6,25,8,9,7,10,24,14,13,16,17,12,11,15,18,21,20,19,26,34,35,36,37,38,28,27,29,31,30,32,33,39/E:(4,5)(29,30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7;s8;d3s6;s4d8;s7;s5d12;s9d15;d9s11;;;;;s22;s20s22s23;s10s21;;s11d19;s12s21;s19s20;d20;d21;s14s15;s13s26;s16;s17;s26;s26;s26;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s28;s29;/rC:3.4879,-7.7412,0;2.6218,-7.2413,0;4.3569,-7.2361,0;-1.7296,-2.75,0;-1.7281,-3.7552,0;3.485,-5.7361,0;.868,-.4978,0;.0054,-2.7475,0;.868,1.5138,0;2.6159,-6.2412,0;1.736,-.0012,0;.0069,-3.7527,0;4.3599,-6.2309,0;-.8628,-2.2512,0;;-.8599,-4.2616,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;.8795,-5.2489,0;5.9604,2.355,0;6.7267,1.7126,0;5.7857,1.3685,0;1.7477,-5.7451,0;6.7403,-5.8489,0;2.6938,-.3125,0;.8751,-4.2489,0;4.2858,.5024,0;4.2857,2.2344,0;.0157,-5.7527,0;-.8653,-.5013,0;5.8728,-5.3515,0;-.8584,-5.2616,0;-.8675,1.5032,0;6.2429,-6.7164,0;7.2378,-4.9814,0;7.6078,-6.3464,0;2.6938,1.3169,0;3.4886,-8.2412,0;2.1895,-7.4925,0;4.7899,-7.4861,0;-2.1626,-2.5,0;-2.1615,-4.0045,0;3.482,-5.2361,0;.8677,-.9978,0;.4377,-2.4962,0;.868,2.0138,0;6.2104,2.788,0;5.4906,2.5262,0;6.9772,1.2798,0;7.1095,2.0342,0;5.873,.8761,0;1.9958,-5.311,0;1.4996,-6.1792,0;1.307,-3.997,0;4.5358,.0694,0;
Duplicates	CHEMBL5189681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189681.sdf