CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187647 (2529568)

Formula C₂₄H₂₇F₃N₆O₂

MW 488.52

InChIKey ONZFJXAFBPQUIU-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 2.5

logP 4.3663

PSA 96.17

MR 128.801

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.67312

PM7_Total_Energy_ev -6416.71054

PM7_Electronic_Energy_ev -55182.53618

PM7_Dipole_Debye 6.29769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 470.64

PM7_COSMO_Volue_cubic_ang 566.97

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.9040997822931787

OPENEYE_Name 6-(1-ethylpyrazol-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)CC

Canonical_SMILES CCn1ncc(c1)c1cccc(n1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CC[C@H](C1)C(O)(C)C

InChI 1/C24H27F3N6O2/c1-4-33-13-15(11-29-33)18-6-5-7-19(30-18)22(34)31-20-10-17(12-28-21(20)24(25,26)27)32-9-8-16(14-32)23(2,3)35/h5-7,10-13,16,35H,4,8-9,14H2,1-3H3,(H,31,34)/f/h31H

InChI_3D 1S/C24H27F3N6O2/c1-4-33-13-15(11-29-33)18-6-5-7-19(30-18)22(34)31-20-10-17(12-28-21(20)24(25,26)27)32-9-8-16(14-32)23(2,3)35/h5-7,10-13,16,35H,4,8-9,14H2,1-3H3,(H,31,34)/t16-/m1/s1

AuxInfo 1/1/N:19,20,21,22,1,2,3,15,16,4,5,6,7,17,8,18,9,11,12,10,13,14,24,23,33,34,35,25,26,27,30,29,28,31,32/E:(2,3)(25,26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d4s6;s4;s2s8;d3;d10;s12;;s15;;s15s17;;;;s19;s13;s18s20s21;d6s13;d5;d11s12;s7s22s26;s9s16s17;s10s14;d14;s24;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;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;-3.6427,5.0269,0;6.7568,5.4313,0;6.3349,7.3863,0;-3.2333,4.1145,0;4.329,-.2589,0;6.5459,6.4088,0;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;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;-3.1865,5.2316,0;-4.0989,4.8222,0;-3.8474,5.4831,0;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;-3.6895,3.9098,0;-2.7772,4.3192,0;2.5981,.9976,0;7.8591,6.2492,0;

Duplicates CHEMBL5187647

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187647.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187647.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187647.sdf

Formula	C₂₄H₂₇F₃N₆O₂
MW	488.52
InChIKey	ONZFJXAFBPQUIU-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	2.5
logP	4.3663
PSA	96.17
MR	128.801
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.67312
PM7_Total_Energy_ev	-6416.71054
PM7_Electronic_Energy_ev	-55182.53618
PM7_Dipole_Debye	6.29769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	470.64
PM7_COSMO_Volue_cubic_ang	566.97
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.9040997822931787
OPENEYE_Name	6-(1-ethylpyrazol-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)CC
Canonical_SMILES	CCn1ncc(c1)c1cccc(n1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CC[C@H](C1)C(O)(C)C
InChI	1/C24H27F3N6O2/c1-4-33-13-15(11-29-33)18-6-5-7-19(30-18)22(34)31-20-10-17(12-28-21(20)24(25,26)27)32-9-8-16(14-32)23(2,3)35/h5-7,10-13,16,35H,4,8-9,14H2,1-3H3,(H,31,34)/f/h31H
InChI_3D	1S/C24H27F3N6O2/c1-4-33-13-15(11-29-33)18-6-5-7-19(30-18)22(34)31-20-10-17(12-28-21(20)24(25,26)27)32-9-8-16(14-32)23(2,3)35/h5-7,10-13,16,35H,4,8-9,14H2,1-3H3,(H,31,34)/t16-/m1/s1
AuxInfo	1/1/N:19,20,21,22,1,2,3,15,16,4,5,6,7,17,8,18,9,11,12,10,13,14,24,23,33,34,35,25,26,27,30,29,28,31,32/E:(2,3)(25,26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d4s6;s4;s2s8;d3;d10;s12;;s15;;s15s17;;;;s19;s13;s18s20s21;d6s13;d5;d11s12;s7s22s26;s9s16s17;s10s14;d14;s24;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;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;-3.6427,5.0269,0;6.7568,5.4313,0;6.3349,7.3863,0;-3.2333,4.1145,0;4.329,-.2589,0;6.5459,6.4088,0;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;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;-3.1865,5.2316,0;-4.0989,4.8222,0;-3.8474,5.4831,0;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;-3.6895,3.9098,0;-2.7772,4.3192,0;2.5981,.9976,0;7.8591,6.2492,0;
Duplicates	CHEMBL5187647
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187647.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187647.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187647.sdf