CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185667_s0 (2527463)

Formula C₂₈H₂₀F₅N₃O₅S

MW 605.54

InChIKey GWTRNSRSBPFARD-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.85

logP 6.9003

PSA 134.86

MR 143.161

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.24132

PM7_Total_Energy_ev -8248.99841

PM7_Electronic_Energy_ev -68978.31547

PM7_Dipole_Debye 6.1048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 548.27

PM7_COSMO_Volue_cubic_ang 638.46

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -5.3255

PM7_Electronigativity_ev 5.3255

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 3.6580614278343866

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

SMILES c1cc(cc(c1)OC(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3cc4c(cc3F)sc(n4)NC(=O)C5CC(=O)CC5

Canonical_SMILES O=C(Nc1cc(ccc1F)Oc1cc2nc(sc2cc1F)NC(=O)[C@@H]1CCC(=O)C1)Cc1cccc(c1)OC(F)(F)F

InChI 1/C28H20F5N3O5S/c29-19-7-6-17(11-21(19)34-25(38)9-14-2-1-3-18(8-14)41-28(31,32)33)40-23-13-22-24(12-20(23)30)42-27(35-22)36-26(39)15-4-5-16(37)10-15/h1-3,6-8,11-13,15H,4-5,9-10H2,(H,34,38)(H,35,36,39)/f/h34,36H

InChI_3D 1S/C28H20F5N3O5S/c29-19-7-6-17(11-21(19)34-25(38)9-14-2-1-3-18(8-14)41-28(31,32)33)40-23-13-22-24(12-20(23)30)42-27(35-22)36-26(39)15-4-5-16(37)10-15/h1-3,6-8,11-13,15H,4-5,9-10H2,(H,34,38)(H,35,36,39)/t15-/m1/s1

AuxInfo 1/1/N:1,2,3,25,23,4,5,6,27,24,8,9,7,10,26,20,14,13,16,17,12,11,15,18,22,21,19,28,37,38,39,40,41,30,29,31,32,34,33,35,36,42/E:(31,32,33)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7;s8;d3s6;s4d8;s7;s5d12;s9d15;d9s11;;;;;s20;s20;s23;s21s24s25;s10s22;;s11d19;s12s22;s19s21;d20;d21;d22;s14s15;s13s28;s16;s17;s28;s28;s28;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s27;s27;s30;s31;/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;7.3442,2.7696,0;4.7857,1.3684,0;.8795,-5.2489,0;8.0157,2.0264,0;6.4291,2.3628,0;7.5133,1.1566,0;6.5357,1.3685,0;1.7477,-5.7451,0;6.7403,-5.8489,0;2.6938,-.3125,0;.8751,-4.2489,0;4.2858,.5024,0;7.5515,3.7479,0;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;8.4203,1.7327,0;8.3499,2.3984,0;6.2745,2.8383,0;5.9402,2.2583,0;7.3575,.6815,0;7.9698,.9526,0;6.4825,.8714,0;1.9958,-5.311,0;1.4996,-6.1792,0;1.307,-3.997,0;4.5358,.0694,0;

Duplicates CHEMBL5185667_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185667_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185667_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185667_s0.sdf

Formula	C₂₈H₂₀F₅N₃O₅S
MW	605.54
InChIKey	GWTRNSRSBPFARD-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.85
logP	6.9003
PSA	134.86
MR	143.161
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.24132
PM7_Total_Energy_ev	-8248.99841
PM7_Electronic_Energy_ev	-68978.31547
PM7_Dipole_Debye	6.1048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	548.27
PM7_COSMO_Volue_cubic_ang	638.46
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-5.3255
PM7_Electronigativity_ev	5.3255
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	3.6580614278343866
OPENEYE_Name	(1~{R})-~{N}-[6-fluoro-5-[4-fluoro-3-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-3-oxo-cyclopentanecarboxamide
SMILES	c1cc(cc(c1)OC(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3cc4c(cc3F)sc(n4)NC(=O)C5CC(=O)CC5
Canonical_SMILES	O=C(Nc1cc(ccc1F)Oc1cc2nc(sc2cc1F)NC(=O)[C@@H]1CCC(=O)C1)Cc1cccc(c1)OC(F)(F)F
InChI	1/C28H20F5N3O5S/c29-19-7-6-17(11-21(19)34-25(38)9-14-2-1-3-18(8-14)41-28(31,32)33)40-23-13-22-24(12-20(23)30)42-27(35-22)36-26(39)15-4-5-16(37)10-15/h1-3,6-8,11-13,15H,4-5,9-10H2,(H,34,38)(H,35,36,39)/f/h34,36H
InChI_3D	1S/C28H20F5N3O5S/c29-19-7-6-17(11-21(19)34-25(38)9-14-2-1-3-18(8-14)41-28(31,32)33)40-23-13-22-24(12-20(23)30)42-27(35-22)36-26(39)15-4-5-16(37)10-15/h1-3,6-8,11-13,15H,4-5,9-10H2,(H,34,38)(H,35,36,39)/t15-/m1/s1
AuxInfo	1/1/N:1,2,3,25,23,4,5,6,27,24,8,9,7,10,26,20,14,13,16,17,12,11,15,18,22,21,19,28,37,38,39,40,41,30,29,31,32,34,33,35,36,42/E:(31,32,33)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7;s8;d3s6;s4d8;s7;s5d12;s9d15;d9s11;;;;;s20;s20;s23;s21s24s25;s10s22;;s11d19;s12s22;s19s21;d20;d21;d22;s14s15;s13s28;s16;s17;s28;s28;s28;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s27;s27;s30;s31;/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;7.3442,2.7696,0;4.7857,1.3684,0;.8795,-5.2489,0;8.0157,2.0264,0;6.4291,2.3628,0;7.5133,1.1566,0;6.5357,1.3685,0;1.7477,-5.7451,0;6.7403,-5.8489,0;2.6938,-.3125,0;.8751,-4.2489,0;4.2858,.5024,0;7.5515,3.7479,0;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;8.4203,1.7327,0;8.3499,2.3984,0;6.2745,2.8383,0;5.9402,2.2583,0;7.3575,.6815,0;7.9698,.9526,0;6.4825,.8714,0;1.9958,-5.311,0;1.4996,-6.1792,0;1.307,-3.997,0;4.5358,.0694,0;
Duplicates	CHEMBL5185667_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185667_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185667_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185667_s0.sdf