CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197339 (2540209)

Formula C₂₆H₂₉F₃N₆O₂

MW 514.55

InChIKey MFHHFNYSUNIIMQ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

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 3.15

logP 5.0714

PSA 96.17

MR 136.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.7875

PM7_Total_Energy_ev -6688.56208

PM7_Electronic_Energy_ev -59816.71352

PM7_Dipole_Debye 6.1557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 491.77

PM7_COSMO_Volue_cubic_ang 595.09

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 2.886400928486764

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

SMILES c1cc(nc(c1)C(=O)Nc2cc(cnc2C(F)(F)F)N3CCC(C3)C(C)(C)O)c4cnn(c4)C5CCC5

Canonical_SMILES O=C(c1cccc(n1)c1cnn(c1)C1CCC1)Nc1cc(cnc1C(F)(F)F)N1CC[C@H](C1)C(O)(C)C

InChI 1/C26H29F3N6O2/c1-25(2,37)17-9-10-34(15-17)19-11-22(23(30-13-19)26(27,28)29)33-24(36)21-8-4-7-20(32-21)16-12-31-35(14-16)18-5-3-6-18/h4,7-8,11-14,17-18,37H,3,5-6,9-10,15H2,1-2H3,(H,33,36)/f/h33H

InChI_3D 1S/C26H29F3N6O2/c1-25(2,37)17-9-10-34(15-17)19-11-22(23(30-13-19)26(27,28)29)33-24(36)21-8-4-7-20(32-21)16-12-31-35(14-16)18-5-3-6-18/h4,7-8,11-14,17-18,37H,3,5-6,9-10,15H2,1-2H3,(H,33,36)/t17-/m1/s1

AuxInfo 1/1/N:23,24,15,1,16,17,2,3,18,19,4,5,6,7,20,8,21,22,9,11,12,10,13,14,26,25,35,36,37,27,28,29,32,31,30,33,34/E:(1,2)(5,6)(27,28,29)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d4s6;s4;s2s8;d3;d10;s12;;s15;s15;;s18;;s18s20;s16s17;;;s13;s21s23s24;d6s13;d5;d11s12;s7s22s28;s9s19s20;s10s14;d14;s26;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s32;s34;/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;-4.8621,5.3018,0;-4.4527,4.3894,0;-3.9497,5.7112,0;3.8338,6.0381,0;3.5287,5.0859,0;5.1485,5.0883,0;4.8353,6.0396,0;-3.5404,4.7988,0;6.7568,5.4313,0;6.3349,7.3863,0;4.329,-.2589,0;6.5459,6.4088,0;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;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;-5.0668,5.758,0;-5.3183,5.0971,0;-4.9089,4.1848,0;-4.2481,3.9333,0;-3.4935,5.9158,0;-4.1544,6.1674,0;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;-3.0842,5.0035,0;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;2.5981,.9976,0;7.8591,6.2492,0;

Duplicates CHEMBL5197339

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197339.sdf

Formula	C₂₆H₂₉F₃N₆O₂
MW	514.55
InChIKey	MFHHFNYSUNIIMQ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
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	3.15
logP	5.0714
PSA	96.17
MR	136.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.7875
PM7_Total_Energy_ev	-6688.56208
PM7_Electronic_Energy_ev	-59816.71352
PM7_Dipole_Debye	6.1557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	491.77
PM7_COSMO_Volue_cubic_ang	595.09
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	2.886400928486764
OPENEYE_Name	6-(1-cyclobutylpyrazol-4-yl)-~{N}-[5-[(3~{R})-3-(1-hydroxy-1-methyl-ethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridyl]pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(=O)Nc2cc(cnc2C(F)(F)F)N3CCC(C3)C(C)(C)O)c4cnn(c4)C5CCC5
Canonical_SMILES	O=C(c1cccc(n1)c1cnn(c1)C1CCC1)Nc1cc(cnc1C(F)(F)F)N1CC[C@H](C1)C(O)(C)C
InChI	1/C26H29F3N6O2/c1-25(2,37)17-9-10-34(15-17)19-11-22(23(30-13-19)26(27,28)29)33-24(36)21-8-4-7-20(32-21)16-12-31-35(14-16)18-5-3-6-18/h4,7-8,11-14,17-18,37H,3,5-6,9-10,15H2,1-2H3,(H,33,36)/f/h33H
InChI_3D	1S/C26H29F3N6O2/c1-25(2,37)17-9-10-34(15-17)19-11-22(23(30-13-19)26(27,28)29)33-24(36)21-8-4-7-20(32-21)16-12-31-35(14-16)18-5-3-6-18/h4,7-8,11-14,17-18,37H,3,5-6,9-10,15H2,1-2H3,(H,33,36)/t17-/m1/s1
AuxInfo	1/1/N:23,24,15,1,16,17,2,3,18,19,4,5,6,7,20,8,21,22,9,11,12,10,13,14,26,25,35,36,37,27,28,29,32,31,30,33,34/E:(1,2)(5,6)(27,28,29)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d4s6;s4;s2s8;d3;d10;s12;;s15;s15;;s18;;s18s20;s16s17;;;s13;s21s23s24;d6s13;d5;d11s12;s7s22s28;s9s19s20;s10s14;d14;s26;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s32;s34;/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;-4.8621,5.3018,0;-4.4527,4.3894,0;-3.9497,5.7112,0;3.8338,6.0381,0;3.5287,5.0859,0;5.1485,5.0883,0;4.8353,6.0396,0;-3.5404,4.7988,0;6.7568,5.4313,0;6.3349,7.3863,0;4.329,-.2589,0;6.5459,6.4088,0;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;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;-5.0668,5.758,0;-5.3183,5.0971,0;-4.9089,4.1848,0;-4.2481,3.9333,0;-3.4935,5.9158,0;-4.1544,6.1674,0;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;-3.0842,5.0035,0;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;2.5981,.9976,0;7.8591,6.2492,0;
Duplicates	CHEMBL5197339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197339.sdf