CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197442 (2540313)

Formula C₂₅H₂₃F₆N₅O₃S

MW 587.55

InChIKey ZKMWWXYUOIXTTI-CUCLJGHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 7.3946

PSA 128.35

MR 135.033

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.622

PM7_Total_Energy_ev -8168.86007

PM7_Electronic_Energy_ev -70731.5031

PM7_Dipole_Debye 7.3877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 497.72

PM7_COSMO_Volue_cubic_ang 621.87

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.5565

PM7_Electronigativity_ev 5.5565

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.9720432587160683

OPENEYE_Name (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclohexylsulfonylamino)phenyl]prop-2-enamide

SMILES c1cc(ccc1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)NS(=O)(=O)C4CCCCC4

Canonical_SMILES NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1ccc(cc1)NS(=O)(=O)C1CCCCC1

InChI 1/C25H23F6N5O3S/c26-24(27,28)17-10-16(11-18(12-17)25(29,30)31)23-33-14-36(34-23)13-21(22(32)37)15-6-8-19(9-7-15)35-40(38,39)20-4-2-1-3-5-20/h6-14,20,35H,1-5H2,(H2,32,37)/f/h32H2

InChI_3D 1S/C25H23F6N5O3S/c26-24(27,28)17-10-16(11-18(12-17)25(29,30)31)23-33-14-36(34-23)13-21(22(32)37)15-6-8-19(9-7-15)35-40(38,39)20-4-2-1-3-5-20/h6-14,20,35H,1-5H2,(H2,32,37)/b21-13+

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,15,8,10,9,11,12,13,23,16,17,14,24,25,34,35,36,37,38,39,29,26,27,30,28,31,32,33,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(26,27,28,29,30,31)(38,39)/F:m/E:m/CRV:40.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s5d7;d6s7;s3d4;s9;;s10w15;s16;;s18;s18;s19;s20;s21s22;s11;s12;d8s14;d14;s8s15s27;s17;s13;d17;;;s24;s24;s24;s25;s25;s25;s23s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s30;/rC:.8001,4.3383,0;2.5351,4.3409,0;.7986,5.3435,0;2.5336,5.3461,0;1.4883,-2.6752,0;2.8948,-1.6591,0;3.0715,-3.3851,0;;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;1.6653,5.8525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;-1.4078,10.8633,0;-.4226,10.6921,0;-2.0532,10.0994,0;-.0792,9.7474,0;-1.7098,9.1547,0;-.7211,8.9739,0;1.6611,-4.3994,0;4.483,-2.3685,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;1.6626,7.6025,0;2.5393,.5934,0;1.2945,8.968,0;.2971,7.2344,0;2.573,-4.8099,0;.7492,-3.9889,0;1.2506,-5.3112,0;4.3811,-1.3737,0;4.5849,-3.3633,0;5.4778,-2.2666,0;.7958,8.1012,0;.3678,4.087,0;2.9681,4.091,0;.3644,5.5916,0;2.9669,5.5955,0;.9909,-2.7261,0;3.098,-1.2023,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;-1.8405,11.1139,0;-1.2371,11.3333,0;-.4233,11.1921,0;.0698,10.7792,0;-2.4866,9.85,0;-2.3737,10.4832,0;.3534,9.998,0;.2435,9.3655,0;-1.712,8.6547,0;-2.2024,9.069,0;-.8932,8.5044,0;3.4023,2.5948,0;3.8365,1.8454,0;2.0952,7.8532,0;

Duplicates CHEMBL5197442

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197442.sdf

Formula	C₂₅H₂₃F₆N₅O₃S
MW	587.55
InChIKey	ZKMWWXYUOIXTTI-CUCLJGHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	7.3946
PSA	128.35
MR	135.033
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.622
PM7_Total_Energy_ev	-8168.86007
PM7_Electronic_Energy_ev	-70731.5031
PM7_Dipole_Debye	7.3877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	497.72
PM7_COSMO_Volue_cubic_ang	621.87
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.5565
PM7_Electronigativity_ev	5.5565
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.9720432587160683
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclohexylsulfonylamino)phenyl]prop-2-enamide
SMILES	c1cc(ccc1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)NS(=O)(=O)C4CCCCC4
Canonical_SMILES	NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1ccc(cc1)NS(=O)(=O)C1CCCCC1
InChI	1/C25H23F6N5O3S/c26-24(27,28)17-10-16(11-18(12-17)25(29,30)31)23-33-14-36(34-23)13-21(22(32)37)15-6-8-19(9-7-15)35-40(38,39)20-4-2-1-3-5-20/h6-14,20,35H,1-5H2,(H2,32,37)/f/h32H2
InChI_3D	1S/C25H23F6N5O3S/c26-24(27,28)17-10-16(11-18(12-17)25(29,30)31)23-33-14-36(34-23)13-21(22(32)37)15-6-8-19(9-7-15)35-40(38,39)20-4-2-1-3-5-20/h6-14,20,35H,1-5H2,(H2,32,37)/b21-13+
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,15,8,10,9,11,12,13,23,16,17,14,24,25,34,35,36,37,38,39,29,26,27,30,28,31,32,33,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(26,27,28,29,30,31)(38,39)/F:m/E:m/CRV:40.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s5d7;d6s7;s3d4;s9;;s10w15;s16;;s18;s18;s19;s20;s21s22;s11;s12;d8s14;d14;s8s15s27;s17;s13;d17;;;s24;s24;s24;s25;s25;s25;s23s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s30;/rC:.8001,4.3383,0;2.5351,4.3409,0;.7986,5.3435,0;2.5336,5.3461,0;1.4883,-2.6752,0;2.8948,-1.6591,0;3.0715,-3.3851,0;;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;1.6653,5.8525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;-1.4078,10.8633,0;-.4226,10.6921,0;-2.0532,10.0994,0;-.0792,9.7474,0;-1.7098,9.1547,0;-.7211,8.9739,0;1.6611,-4.3994,0;4.483,-2.3685,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;1.6626,7.6025,0;2.5393,.5934,0;1.2945,8.968,0;.2971,7.2344,0;2.573,-4.8099,0;.7492,-3.9889,0;1.2506,-5.3112,0;4.3811,-1.3737,0;4.5849,-3.3633,0;5.4778,-2.2666,0;.7958,8.1012,0;.3678,4.087,0;2.9681,4.091,0;.3644,5.5916,0;2.9669,5.5955,0;.9909,-2.7261,0;3.098,-1.2023,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;-1.8405,11.1139,0;-1.2371,11.3333,0;-.4233,11.1921,0;.0698,10.7792,0;-2.4866,9.85,0;-2.3737,10.4832,0;.3534,9.998,0;.2435,9.3655,0;-1.712,8.6547,0;-2.2024,9.069,0;-.8932,8.5044,0;3.4023,2.5948,0;3.8365,1.8454,0;2.0952,7.8532,0;
Duplicates	CHEMBL5197442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197442.sdf