CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197547 (2540425)

Formula C₂₄H₂₄F₆N₆O₂

MW 542.49

InChIKey QFKKWZVCSJUTOA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.83

logP 4.9087

PSA 96.17

MR 128.992

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.1789

PM7_Total_Energy_ev -7773.4625

PM7_Electronic_Energy_ev -64410.45512

PM7_Dipole_Debye 8.20236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 488.15

PM7_COSMO_Volue_cubic_ang 587.86

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 3.0676233458093836

OPENEYE_Name ~{N}-[5-[(3~{R})-3-(1-hydroxy-1-methyl-ethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine-2-carboxamide

SMILES c1cc(nc(c1)C(=O)Nc2cc(cnc2C(F)(F)F)N3CCC(C3)C(C)(C)O)c4cnn(c4)CC(F)(F)F

Canonical_SMILES O=C(c1cccc(n1)c1cnn(c1)CC(F)(F)F)Nc1cc(cnc1C(F)(F)F)N1CC[C@H](C1)C(O)(C)C

InChI 1/C24H24F6N6O2/c1-22(2,38)15-6-7-35(12-15)16-8-19(20(31-10-16)24(28,29)30)34-21(37)18-5-3-4-17(33-18)14-9-32-36(11-14)13-23(25,26)27/h3-5,8-11,15,38H,6-7,12-13H2,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C24H24F6N6O2/c1-22(2,38)15-6-7-35(12-15)16-8-19(20(31-10-16)24(28,29)30)34-21(37)18-5-3-4-17(33-18)14-9-32-36(11-14)13-23(25,26)27/h3-5,8-11,15,38H,6-7,12-13H2,1-2H3,(H,34,37)/t15-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,15,16,4,5,6,7,17,21,8,18,9,11,12,10,13,14,23,24,22,36,37,38,33,34,35,25,26,27,30,29,28,31,32/E:(1,2)(25,26,27)(28,29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d4s6;s4;s2s8;d3;d10;s12;;s15;;s15s17;;;;s13;s18s19s20;s21;d6s13;d5;d11s12;s7s21s26;s9s16s17;s10s14;d14;s23;s22;s22;s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s30;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4714,2.9951,0;-2.6478,1.5919,0;5.2066,2.9924,0;-1.8439,2.9957,0;-1.735,2.0001,0;4.3368,3.4963,0;3.467,1.995,0;-.8675,1.5027,0;.8675,1.5027,0;4.3368,1.4911,0;1.735,2.0001,0;3.8338,6.0381,0;3.5287,5.0859,0;5.1485,5.0883,0;4.8353,6.0396,0;6.7568,5.4313,0;6.3349,7.3863,0;-3.2333,4.1145,0;4.329,-.2589,0;6.5459,6.4088,0;-3.6427,5.0269,0;5.211,1.9872,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;4.3368,4.4963,0;2.5995,1.4976,0;1.7379,3.0001,0;7.5234,6.6197,0;5.329,-.2633,0;3.329,-.2544,0;4.3246,-1.2588,0;-4.5551,4.6175,0;-2.7303,5.4362,0;-4.052,5.9393,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0388,3.2457,0;-2.7495,1.1024,0;5.6392,3.243,0;-1.4734,3.3314,0;3.8848,6.5355,0;3.3443,6.1405,0;3.0715,5.2883,0;3.2787,4.6529,0;5.3996,4.6559,0;5.6046,5.2931,0;4.7819,6.5368,0;6.2681,5.3258,0;7.2456,5.5367,0;6.8623,4.9425,0;6.8237,7.4917,0;5.8462,7.2808,0;6.2295,7.875,0;-2.7772,4.3192,0;-3.6895,3.9098,0;2.5981,.9976,0;7.8591,6.2492,0;

Duplicates CHEMBL5197547

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197547.sdf

Formula	C₂₄H₂₄F₆N₆O₂
MW	542.49
InChIKey	QFKKWZVCSJUTOA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.83
logP	4.9087
PSA	96.17
MR	128.992
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.1789
PM7_Total_Energy_ev	-7773.4625
PM7_Electronic_Energy_ev	-64410.45512
PM7_Dipole_Debye	8.20236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	488.15
PM7_COSMO_Volue_cubic_ang	587.86
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	3.0676233458093836
OPENEYE_Name	~{N}-[5-[(3~{R})-3-(1-hydroxy-1-methyl-ethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(=O)Nc2cc(cnc2C(F)(F)F)N3CCC(C3)C(C)(C)O)c4cnn(c4)CC(F)(F)F
Canonical_SMILES	O=C(c1cccc(n1)c1cnn(c1)CC(F)(F)F)Nc1cc(cnc1C(F)(F)F)N1CC[C@H](C1)C(O)(C)C
InChI	1/C24H24F6N6O2/c1-22(2,38)15-6-7-35(12-15)16-8-19(20(31-10-16)24(28,29)30)34-21(37)18-5-3-4-17(33-18)14-9-32-36(11-14)13-23(25,26)27/h3-5,8-11,15,38H,6-7,12-13H2,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C24H24F6N6O2/c1-22(2,38)15-6-7-35(12-15)16-8-19(20(31-10-16)24(28,29)30)34-21(37)18-5-3-4-17(33-18)14-9-32-36(11-14)13-23(25,26)27/h3-5,8-11,15,38H,6-7,12-13H2,1-2H3,(H,34,37)/t15-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,15,16,4,5,6,7,17,21,8,18,9,11,12,10,13,14,23,24,22,36,37,38,33,34,35,25,26,27,30,29,28,31,32/E:(1,2)(25,26,27)(28,29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d4s6;s4;s2s8;d3;d10;s12;;s15;;s15s17;;;;s13;s18s19s20;s21;d6s13;d5;d11s12;s7s21s26;s9s16s17;s10s14;d14;s23;s22;s22;s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s30;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4714,2.9951,0;-2.6478,1.5919,0;5.2066,2.9924,0;-1.8439,2.9957,0;-1.735,2.0001,0;4.3368,3.4963,0;3.467,1.995,0;-.8675,1.5027,0;.8675,1.5027,0;4.3368,1.4911,0;1.735,2.0001,0;3.8338,6.0381,0;3.5287,5.0859,0;5.1485,5.0883,0;4.8353,6.0396,0;6.7568,5.4313,0;6.3349,7.3863,0;-3.2333,4.1145,0;4.329,-.2589,0;6.5459,6.4088,0;-3.6427,5.0269,0;5.211,1.9872,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;4.3368,4.4963,0;2.5995,1.4976,0;1.7379,3.0001,0;7.5234,6.6197,0;5.329,-.2633,0;3.329,-.2544,0;4.3246,-1.2588,0;-4.5551,4.6175,0;-2.7303,5.4362,0;-4.052,5.9393,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0388,3.2457,0;-2.7495,1.1024,0;5.6392,3.243,0;-1.4734,3.3314,0;3.8848,6.5355,0;3.3443,6.1405,0;3.0715,5.2883,0;3.2787,4.6529,0;5.3996,4.6559,0;5.6046,5.2931,0;4.7819,6.5368,0;6.2681,5.3258,0;7.2456,5.5367,0;6.8623,4.9425,0;6.8237,7.4917,0;5.8462,7.2808,0;6.2295,7.875,0;-2.7772,4.3192,0;-3.6895,3.9098,0;2.5981,.9976,0;7.8591,6.2492,0;
Duplicates	CHEMBL5197547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197547.sdf