CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192453 (2534837)

Formula C₂₆H₂₈F₅N₅O₃S

MW 585.6

InChIKey FRYOVIUKVQHWHC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.13

logP 5.57218

PSA 116.47

MR 138.708

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.08333

PM7_Total_Energy_ev -7891.64929

PM7_Electronic_Energy_ev -71856.05492

PM7_Dipole_Debye 13.49611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 513.63

PM7_COSMO_Volue_cubic_ang 650.56

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 2.9058543360433604

OPENEYE_Name (1~{R},2~{R})-~{N}-(1-cyanocyclopropyl)-5,5-difluoro-2-[4-[4-(1-methylsulfonylazetidin-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexanecarboxamide

SMILES C(#N)C1(CC1)NC(=O)C2CC(CCC2c3c(cn(n3)CC(F)(F)F)c4ccc(cc4)C5CN(C5)S(=O)(=O)C)(F)F

Canonical_SMILES N#CC1(CC1)NC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn(cc1c1ccc(cc1)C1CN(C1)S(=O)(=O)C)CC(F)(F)F

InChI 1/C26H28F5N5O3S/c1-40(38,39)36-11-18(12-36)16-2-4-17(5-3-16)21-13-35(15-26(29,30)31)34-22(21)19-6-7-25(27,28)10-20(19)23(37)33-24(14-32)8-9-24/h2-5,13,18-20H,6-12,15H2,1H3,(H,33,37)/f/h33H

InChI_3D 1S/C26H28F5N5O3S/c1-40(38,39)36-11-18(12-36)16-2-4-17(5-3-16)21-13-35(15-26(29,30)31)34-22(21)19-6-7-25(27,28)10-20(19)23(37)33-24(14-32)8-9-24/h2-5,13,18-20H,6-12,15H2,1H3,(H,33,37)/t19-,20-/m1/s1

AuxInfo 1/1/N:24,4,5,2,3,12,15,13,14,16,17,18,6,1,25,9,7,19,20,21,8,10,11,22,23,26,35,36,37,38,39,27,31,28,29,30,32,33,34,40/E:(2,3)(4,5)(8,9)(11,12)(27,28)(29,30,31)(38,39)/F:m/E:m/CRV:40.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;d6s7;s4d5;s8;;;;s13;s12;;;;s9s17s18;s10s12;s11s16s20;s1s13s14;s15s16;;;s25;t1;d10;s6s25s28;s17s18;s11s22;d11;;;s23;s23;s26;s26;s26;s24s30d33d34;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s31;/rC:1.123,4.5784,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-.3065,.9518,0;-.2002,3.5457,0;-2.9703,1.4527,0;.803,6.0787,0;-.1963,6.043,0;-3.5042,2.3044,0;-2.0341,3.2259,0;-3.3919,-4.6557,0;-3.6113,-3.2588,0;-2.8031,-3.8476,0;-1.9711,1.4919,0;-1.5002,2.3742,0;.3343,5.1932,0;-3.0388,3.1953,0;-6.1759,-4.3772,0;2.2648,1.2595,0;3.2163,1.5672,0;1.9118,3.9636,0;.5008,1.5426,0;1.3133,.9518,0;-4.2001,-4.0669,0;-.4085,4.5237,0;.751,3.237,0;-5.3431,-3.2342,0;-5.0329,-5.21,0;-3.9909,3.5012,0;-2.899,4.1855,0;2.9086,2.5187,0;3.524,.6157,0;4.1678,1.8749,0;-5.188,-4.2221,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;1.2949,-.4049,0;-2.8648,.964,0;-3.4335,1.2643,0;.8721,6.5739,0;1.2788,5.9249,0;-.6599,5.8557,0;-.3005,6.532,0;-3.8746,1.9686,0;-3.8998,2.6102,0;-2.1368,3.7152,0;-1.5704,3.4129,0;-2.9878,-4.9502,0;-3.6864,-5.0599,0;-4.0154,-2.9644,0;-3.3169,-2.8547,0;-2.399,-4.142,0;-2.0395,.9966,0;-1.1064,2.0661,0;-6.2535,-3.8833,0;-6.0983,-4.8712,0;-6.6698,-4.4548,0;2.4186,.7837,0;2.1109,1.7352,0;-.8841,4.678,0;

Duplicates CHEMBL5192453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192453.sdf

Formula	C₂₆H₂₈F₅N₅O₃S
MW	585.6
InChIKey	FRYOVIUKVQHWHC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.13
logP	5.57218
PSA	116.47
MR	138.708
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.08333
PM7_Total_Energy_ev	-7891.64929
PM7_Electronic_Energy_ev	-71856.05492
PM7_Dipole_Debye	13.49611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	513.63
PM7_COSMO_Volue_cubic_ang	650.56
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	2.9058543360433604
OPENEYE_Name	(1~{R},2~{R})-~{N}-(1-cyanocyclopropyl)-5,5-difluoro-2-[4-[4-(1-methylsulfonylazetidin-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexanecarboxamide
SMILES	C(#N)C1(CC1)NC(=O)C2CC(CCC2c3c(cn(n3)CC(F)(F)F)c4ccc(cc4)C5CN(C5)S(=O)(=O)C)(F)F
Canonical_SMILES	N#CC1(CC1)NC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn(cc1c1ccc(cc1)C1CN(C1)S(=O)(=O)C)CC(F)(F)F
InChI	1/C26H28F5N5O3S/c1-40(38,39)36-11-18(12-36)16-2-4-17(5-3-16)21-13-35(15-26(29,30)31)34-22(21)19-6-7-25(27,28)10-20(19)23(37)33-24(14-32)8-9-24/h2-5,13,18-20H,6-12,15H2,1H3,(H,33,37)/f/h33H
InChI_3D	1S/C26H28F5N5O3S/c1-40(38,39)36-11-18(12-36)16-2-4-17(5-3-16)21-13-35(15-26(29,30)31)34-22(21)19-6-7-25(27,28)10-20(19)23(37)33-24(14-32)8-9-24/h2-5,13,18-20H,6-12,15H2,1H3,(H,33,37)/t19-,20-/m1/s1
AuxInfo	1/1/N:24,4,5,2,3,12,15,13,14,16,17,18,6,1,25,9,7,19,20,21,8,10,11,22,23,26,35,36,37,38,39,27,31,28,29,30,32,33,34,40/E:(2,3)(4,5)(8,9)(11,12)(27,28)(29,30,31)(38,39)/F:m/E:m/CRV:40.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;d6s7;s4d5;s8;;;;s13;s12;;;;s9s17s18;s10s12;s11s16s20;s1s13s14;s15s16;;;s25;t1;d10;s6s25s28;s17s18;s11s22;d11;;;s23;s23;s26;s26;s26;s24s30d33d34;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s31;/rC:1.123,4.5784,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-.3065,.9518,0;-.2002,3.5457,0;-2.9703,1.4527,0;.803,6.0787,0;-.1963,6.043,0;-3.5042,2.3044,0;-2.0341,3.2259,0;-3.3919,-4.6557,0;-3.6113,-3.2588,0;-2.8031,-3.8476,0;-1.9711,1.4919,0;-1.5002,2.3742,0;.3343,5.1932,0;-3.0388,3.1953,0;-6.1759,-4.3772,0;2.2648,1.2595,0;3.2163,1.5672,0;1.9118,3.9636,0;.5008,1.5426,0;1.3133,.9518,0;-4.2001,-4.0669,0;-.4085,4.5237,0;.751,3.237,0;-5.3431,-3.2342,0;-5.0329,-5.21,0;-3.9909,3.5012,0;-2.899,4.1855,0;2.9086,2.5187,0;3.524,.6157,0;4.1678,1.8749,0;-5.188,-4.2221,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;1.2949,-.4049,0;-2.8648,.964,0;-3.4335,1.2643,0;.8721,6.5739,0;1.2788,5.9249,0;-.6599,5.8557,0;-.3005,6.532,0;-3.8746,1.9686,0;-3.8998,2.6102,0;-2.1368,3.7152,0;-1.5704,3.4129,0;-2.9878,-4.9502,0;-3.6864,-5.0599,0;-4.0154,-2.9644,0;-3.3169,-2.8547,0;-2.399,-4.142,0;-2.0395,.9966,0;-1.1064,2.0661,0;-6.2535,-3.8833,0;-6.0983,-4.8712,0;-6.6698,-4.4548,0;2.4186,.7837,0;2.1109,1.7352,0;-.8841,4.678,0;
Duplicates	CHEMBL5192453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192453.sdf