CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190434 (2532657)

Formula C₂₀H₁₉F₃N₆O₂

MW 432.41

InChIKey YUKWHAZRUFATPE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

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 0

XLogP3 0

XLogP 1.44

logP 2.8556

PSA 96.17

MR 109.535

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.9253

PM7_Total_Energy_ev -5815.86047

PM7_Electronic_Energy_ev -45310.6304

PM7_Dipole_Debye 1.1416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 408.86

PM7_COSMO_Volue_cubic_ang 476.19

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 3.152215858891834

OPENEYE_Name ~{N}-[2-[(1~{R},2~{R},3~{S})-3-hydroxy-2-methyl-azetidin-1-yl]-5-(trifluoromethyl)-4-pyridyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

SMILES c1cc(nc(c1)C(=O)Nc2cc(ncc2C(F)(F)F)N3CC(C3C)O)c4cnn(c4)C

Canonical_SMILES O[C@H]1CN([C@@H]1C)c1ncc(c(c1)NC(=O)c1cccc(n1)c1cnn(c1)C)C(F)(F)F

InChI 1/C20H19F3N6O2/c1-11-17(30)10-29(11)18-6-16(13(8-24-18)20(21,22)23)27-19(31)15-5-3-4-14(26-15)12-7-25-28(2)9-12/h3-9,11,17,30H,10H2,1-2H3,(H,24,27,31)/f/h27H

InChI_3D 1S/C20H19F3N6O2/c1-11-17(30)10-29(11)18-6-16(13(8-24-18)20(21,22)23)27-19(31)15-5-3-4-14(26-15)12-7-25-28(2)9-12/h3-9,11,17,30H,10H2,1-2H3,(H,24,27,31)/t11-,17+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,15,17,8,9,11,12,10,16,13,14,20,29,30,31,21,22,23,26,24,25,28,27/E:(21,22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d6;d4s9;s2s8;d3;s4;s12;;s15;s16;s17;;s9;s6d13;d5;d11s12;s7s19s22;s13s15s17;s10s14;d14;s16;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4686,2.9925,0;-2.6478,1.5919,0;3.4775,4.9976,0;-1.8439,2.9957,0;-1.735,2.0001,0;2.6055,4.4976,0;2.6054,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;4.3406,3.4925,0;1.735,2.0001,0;5.4567,2.0201,0;6.4241,2.2732,0;6.171,3.2405,0;5.9179,4.208,0;-3.2333,4.1145,0;1.0913,5.3749,0;4.3495,4.4976,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;5.2036,2.9874,0;1.7379,3.0001,0;2.5995,1.4976,0;7.3915,2.5263,0;1.5926,6.2402,0;.59,4.5096,0;.226,5.8762,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4664,2.4925,0;-2.7495,1.1024,0;3.4775,5.4976,0;-1.4734,3.3314,0;5.5833,1.5364,0;4.973,1.8935,0;6.5506,1.7895,0;6.6547,3.3671,0;5.4341,4.0814,0;6.4016,4.3345,0;5.7913,4.6917,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;1.3057,3.2514,0;7.743,2.1707,0;

Duplicates CHEMBL5190434

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190434.sdf

Formula	C₂₀H₁₉F₃N₆O₂
MW	432.41
InChIKey	YUKWHAZRUFATPE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
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	0
XLogP3	0
XLogP	1.44
logP	2.8556
PSA	96.17
MR	109.535
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.9253
PM7_Total_Energy_ev	-5815.86047
PM7_Electronic_Energy_ev	-45310.6304
PM7_Dipole_Debye	1.1416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	408.86
PM7_COSMO_Volue_cubic_ang	476.19
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	3.152215858891834
OPENEYE_Name	~{N}-[2-[(1~{R},2~{R},3~{S})-3-hydroxy-2-methyl-azetidin-1-yl]-5-(trifluoromethyl)-4-pyridyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(=O)Nc2cc(ncc2C(F)(F)F)N3CC(C3C)O)c4cnn(c4)C
Canonical_SMILES	O[C@H]1CN([C@@H]1C)c1ncc(c(c1)NC(=O)c1cccc(n1)c1cnn(c1)C)C(F)(F)F
InChI	1/C20H19F3N6O2/c1-11-17(30)10-29(11)18-6-16(13(8-24-18)20(21,22)23)27-19(31)15-5-3-4-14(26-15)12-7-25-28(2)9-12/h3-9,11,17,30H,10H2,1-2H3,(H,24,27,31)/f/h27H
InChI_3D	1S/C20H19F3N6O2/c1-11-17(30)10-29(11)18-6-16(13(8-24-18)20(21,22)23)27-19(31)15-5-3-4-14(26-15)12-7-25-28(2)9-12/h3-9,11,17,30H,10H2,1-2H3,(H,24,27,31)/t11-,17+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,15,17,8,9,11,12,10,16,13,14,20,29,30,31,21,22,23,26,24,25,28,27/E:(21,22,23)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d6;d4s9;s2s8;d3;s4;s12;;s15;s16;s17;;s9;s6d13;d5;d11s12;s7s19s22;s13s15s17;s10s14;d14;s16;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4686,2.9925,0;-2.6478,1.5919,0;3.4775,4.9976,0;-1.8439,2.9957,0;-1.735,2.0001,0;2.6055,4.4976,0;2.6054,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;4.3406,3.4925,0;1.735,2.0001,0;5.4567,2.0201,0;6.4241,2.2732,0;6.171,3.2405,0;5.9179,4.208,0;-3.2333,4.1145,0;1.0913,5.3749,0;4.3495,4.4976,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;5.2036,2.9874,0;1.7379,3.0001,0;2.5995,1.4976,0;7.3915,2.5263,0;1.5926,6.2402,0;.59,4.5096,0;.226,5.8762,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4664,2.4925,0;-2.7495,1.1024,0;3.4775,5.4976,0;-1.4734,3.3314,0;5.5833,1.5364,0;4.973,1.8935,0;6.5506,1.7895,0;6.6547,3.3671,0;5.4341,4.0814,0;6.4016,4.3345,0;5.7913,4.6917,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;1.3057,3.2514,0;7.743,2.1707,0;
Duplicates	CHEMBL5190434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190434.sdf