CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190833 (2533093)

Formula C₂₄H₂₆F₂N₆O₂

MW 468.51

InChIKey MQONALBXKCWFCX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 5.0312

PSA 77.33

MR 125.779

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.85937

PM7_Total_Energy_ev -5933.83915

PM7_Electronic_Energy_ev -49628.37431

PM7_Dipole_Debye 3.80991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 475.6

PM7_COSMO_Volue_cubic_ang 537.15

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.611118746139592

OPENEYE_Name ~{N}-[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]-2-(3,3-difluoroazetidin-1-yl)pyridin-4-amine

SMILES c1cnc(cc1Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5)N6CC(C6)(F)F

Canonical_SMILES FC1(F)CN(C1)c1nccc(c1)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1

InChI 1/C24H26F2N6O2/c25-24(26)14-31(15-24)22-11-17(3-7-28-22)29-21-12-19(4-8-27-21)34-20-13-32(18-1-2-18)30-23(20)16-5-9-33-10-6-16/h3-4,7-8,11-13,16,18H,1-2,5-6,9-10,14-15H2,(H,27,28,29)/f/h29H

InChI_3D 1S/C24H26F2N6O2/c25-24(26)14-31(15-24)22-11-17(3-7-28-22)29-21-12-19(4-8-27-21)34-20-13-32(18-1-2-18)30-23(20)16-5-9-33-10-6-16/h3-4,7-8,11-13,16,18H,1-2,5-6,9-10,14-15H2,(H,27,28,29)

AuxInfo 1/1/N:14,15,1,2,16,17,5,6,20,21,3,4,7,18,19,22,8,23,9,10,13,12,11,24,33,34,26,25,30,27,29,28,31,32/E:(1,2)(5,6)(9,10)(14,15)(25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;s1d3;s2d4;d7;s10;s3;s4;;s14;;;;;s16;s17;s11s16s17;s14s15;s18s19;s5d12;s6d13;d11;s7s23s27;s12s18s19;s8s13;s20s21;s9s10;s24;s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s30;/rC:-.8675,.4975,0;-2.5981,-2.5103,0;.8675,.4975,0;-.8631,-2.5052,0;-.8675,1.5027,0;-2.601,-1.5051,0;-3.5073,-4.1044,0;;-1.7291,-3.0053,0;-2.5907,-4.5078,0;-2.6936,-5.5024,0;.8675,1.5027,0;-.866,-1.5,0;-5.2444,-3.749,0;-6.0721,-4.3103,0;-.4572,-7.034,0;-2.174,-7.2852,0;2.7001,1.7385,0;1.9966,2.9652,0;-.3117,-8.0286,0;-2.0284,-8.2798,0;-1.3876,-6.6673,0;-5.1709,-4.7482,0;2.9617,2.7036,0;0,2.0104,0;-1.735,-.9949,0;-3.6705,-5.718,0;-4.1761,-4.8499,0;1.735,2.0001,0;0,-1,0;-1.0966,-8.6565,0;-1.7261,-4.0052,0;3.2234,3.6687,0;3.9269,2.4419,0;-1.3001,.2469,0;-3.03,-2.7622,0;1.3001,.2469,0;-.4297,-2.7545,0;-1.3012,1.7514,0;-3.0355,-1.2577,0;-3.6128,-3.6156,0;-5.4491,-3.2929,0;-4.7597,-3.6265,0;-6.3652,-4.7153,0;-6.4202,-3.9514,0;-.357,-6.5441,0;.0426,-7.0481,0;-2.6488,-7.4419,0;-2.4103,-6.8446,0;3.1826,1.6077,0;2.5692,1.2559,0;1.5141,3.0961,0;2.1275,3.4478,0;.1626,-7.8705,0;-.0728,-8.4678,0;-2.1316,-8.769,0;-2.5282,-8.2642,0;-1.1255,-6.2415,0;-5.3077,-5.2292,0;.433,-1.25,0;

Duplicates CHEMBL5190833

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190833.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190833.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190833.sdf

Formula	C₂₄H₂₆F₂N₆O₂
MW	468.51
InChIKey	MQONALBXKCWFCX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	5.0312
PSA	77.33
MR	125.779
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.85937
PM7_Total_Energy_ev	-5933.83915
PM7_Electronic_Energy_ev	-49628.37431
PM7_Dipole_Debye	3.80991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	475.6
PM7_COSMO_Volue_cubic_ang	537.15
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.611118746139592
OPENEYE_Name	~{N}-[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]-2-(3,3-difluoroazetidin-1-yl)pyridin-4-amine
SMILES	c1cnc(cc1Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5)N6CC(C6)(F)F
Canonical_SMILES	FC1(F)CN(C1)c1nccc(c1)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1
InChI	1/C24H26F2N6O2/c25-24(26)14-31(15-24)22-11-17(3-7-28-22)29-21-12-19(4-8-27-21)34-20-13-32(18-1-2-18)30-23(20)16-5-9-33-10-6-16/h3-4,7-8,11-13,16,18H,1-2,5-6,9-10,14-15H2,(H,27,28,29)/f/h29H
InChI_3D	1S/C24H26F2N6O2/c25-24(26)14-31(15-24)22-11-17(3-7-28-22)29-21-12-19(4-8-27-21)34-20-13-32(18-1-2-18)30-23(20)16-5-9-33-10-6-16/h3-4,7-8,11-13,16,18H,1-2,5-6,9-10,14-15H2,(H,27,28,29)
AuxInfo	1/1/N:14,15,1,2,16,17,5,6,20,21,3,4,7,18,19,22,8,23,9,10,13,12,11,24,33,34,26,25,30,27,29,28,31,32/E:(1,2)(5,6)(9,10)(14,15)(25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;s1d3;s2d4;d7;s10;s3;s4;;s14;;;;;s16;s17;s11s16s17;s14s15;s18s19;s5d12;s6d13;d11;s7s23s27;s12s18s19;s8s13;s20s21;s9s10;s24;s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s30;/rC:-.8675,.4975,0;-2.5981,-2.5103,0;.8675,.4975,0;-.8631,-2.5052,0;-.8675,1.5027,0;-2.601,-1.5051,0;-3.5073,-4.1044,0;;-1.7291,-3.0053,0;-2.5907,-4.5078,0;-2.6936,-5.5024,0;.8675,1.5027,0;-.866,-1.5,0;-5.2444,-3.749,0;-6.0721,-4.3103,0;-.4572,-7.034,0;-2.174,-7.2852,0;2.7001,1.7385,0;1.9966,2.9652,0;-.3117,-8.0286,0;-2.0284,-8.2798,0;-1.3876,-6.6673,0;-5.1709,-4.7482,0;2.9617,2.7036,0;0,2.0104,0;-1.735,-.9949,0;-3.6705,-5.718,0;-4.1761,-4.8499,0;1.735,2.0001,0;0,-1,0;-1.0966,-8.6565,0;-1.7261,-4.0052,0;3.2234,3.6687,0;3.9269,2.4419,0;-1.3001,.2469,0;-3.03,-2.7622,0;1.3001,.2469,0;-.4297,-2.7545,0;-1.3012,1.7514,0;-3.0355,-1.2577,0;-3.6128,-3.6156,0;-5.4491,-3.2929,0;-4.7597,-3.6265,0;-6.3652,-4.7153,0;-6.4202,-3.9514,0;-.357,-6.5441,0;.0426,-7.0481,0;-2.6488,-7.4419,0;-2.4103,-6.8446,0;3.1826,1.6077,0;2.5692,1.2559,0;1.5141,3.0961,0;2.1275,3.4478,0;.1626,-7.8705,0;-.0728,-8.4678,0;-2.1316,-8.769,0;-2.5282,-8.2642,0;-1.1255,-6.2415,0;-5.3077,-5.2292,0;.433,-1.25,0;
Duplicates	CHEMBL5190833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190833.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190833.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190833.sdf