CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190727 (2532980)

Formula C₂₈H₂₂F₃N₅O₃

MW 533.51

InChIKey QLYONPOQLPNCMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 4.9071

PSA 91.9

MR 138.555

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.0352

PM7_Total_Energy_ev -6947.74988

PM7_Electronic_Energy_ev -64449.07084

PM7_Dipole_Debye 7.66382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 465.49

PM7_COSMO_Volue_cubic_ang 601.95

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 3.4917704192021635

OPENEYE_Name methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]-6-oxo-pyridazin-3-yl]-2-(trifluoromethyl)benzoate

SMILES c1cc(c(cc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C)C(F)(F)F)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1C(F)(F)F)c1ccc(=O)n(n1)CCc1ccc2c(c1)cc(cn2)c1cnn(c1)C

InChI 1/C28H22F3N5O3/c1-35-16-21(15-33-35)20-12-19-11-17(3-6-24(19)32-14-20)9-10-36-26(37)8-7-25(34-36)18-4-5-22(27(38)39-2)23(13-18)28(29,30)31/h3-8,11-16H,9-10H2,1-2H3

InChI_3D 1S/C28H22F3N5O3/c1-35-16-21(15-33-35)20-12-19-11-17(3-6-24(19)32-14-20)9-10-36-26(37)8-7-25(34-36)18-4-5-22(27(38)39-2)23(13-18)28(29,30)31/h3-8,11-16H,9-10H2,1-2H3

AuxInfo 1/0/N:24,25,3,1,2,4,19,20,26,27,6,5,7,8,9,10,16,14,11,12,13,15,17,18,21,22,23,28,37,38,39,29,30,31,32,33,34,35,36/E:(29,30,31)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;;d5s6;s5d8;s9d10s12;s1d7;s2;s3d6;s7d15;s4s11;;d19;s14s19;s20;s15;;;s16;s26;s17;s8d18;d9;d21;s10s24s30;s22s27s31;d22;d23;s23s25;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-2.6045,-4.5138,0;-2.6,-5.5138,0;0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.8707,-.4993,0;-4.3396,-4.5165,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4698,-4.0126,0;-3.4698,-6.0177,0;;-4.344,-5.5217,0;1.7414,1.0089,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;-3.4619,-7.7677,0;5.8239,-2.6393,0;-2.5892,-9.2638,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-5.2092,-6.023,0;2.6125,1.5125,0;5.9287,-.8558,0;-2.6002,-2.5088,0;5.4224,-1.7234,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;-4.3257,-8.2716,0;-2.5937,-8.2638,0;-4.7079,-6.8882,0;-5.7106,-5.1577,0;-6.0745,-6.5243,0;-2.1718,-4.2631,0;-2.1663,-5.7625,0;-.4338,1.2576,0;.8707,2.0185,0;2.6011,-1.0053,0;.8712,-.9993,0;-4.7722,-4.2659,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-2.0892,-9.2616,0;-3.0892,-9.2661,0;-2.5869,-9.7638,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;

Duplicates CHEMBL5190727

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190727.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190727.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190727.sdf

Formula	C₂₈H₂₂F₃N₅O₃
MW	533.51
InChIKey	QLYONPOQLPNCMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	4.9071
PSA	91.9
MR	138.555
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.0352
PM7_Total_Energy_ev	-6947.74988
PM7_Electronic_Energy_ev	-64449.07084
PM7_Dipole_Debye	7.66382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	465.49
PM7_COSMO_Volue_cubic_ang	601.95
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	3.4917704192021635
OPENEYE_Name	methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]-6-oxo-pyridazin-3-yl]-2-(trifluoromethyl)benzoate
SMILES	c1cc(c(cc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C)C(F)(F)F)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1C(F)(F)F)c1ccc(=O)n(n1)CCc1ccc2c(c1)cc(cn2)c1cnn(c1)C
InChI	1/C28H22F3N5O3/c1-35-16-21(15-33-35)20-12-19-11-17(3-6-24(19)32-14-20)9-10-36-26(37)8-7-25(34-36)18-4-5-22(27(38)39-2)23(13-18)28(29,30)31/h3-8,11-16H,9-10H2,1-2H3
InChI_3D	1S/C28H22F3N5O3/c1-35-16-21(15-33-35)20-12-19-11-17(3-6-24(19)32-14-20)9-10-36-26(37)8-7-25(34-36)18-4-5-22(27(38)39-2)23(13-18)28(29,30)31/h3-8,11-16H,9-10H2,1-2H3
AuxInfo	1/0/N:24,25,3,1,2,4,19,20,26,27,6,5,7,8,9,10,16,14,11,12,13,15,17,18,21,22,23,28,37,38,39,29,30,31,32,33,34,35,36/E:(29,30,31)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;;d5s6;s5d8;s9d10s12;s1d7;s2;s3d6;s7d15;s4s11;;d19;s14s19;s20;s15;;;s16;s26;s17;s8d18;d9;d21;s10s24s30;s22s27s31;d22;d23;s23s25;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-2.6045,-4.5138,0;-2.6,-5.5138,0;0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.8707,-.4993,0;-4.3396,-4.5165,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4698,-4.0126,0;-3.4698,-6.0177,0;;-4.344,-5.5217,0;1.7414,1.0089,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;-3.4619,-7.7677,0;5.8239,-2.6393,0;-2.5892,-9.2638,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-5.2092,-6.023,0;2.6125,1.5125,0;5.9287,-.8558,0;-2.6002,-2.5088,0;5.4224,-1.7234,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;-4.3257,-8.2716,0;-2.5937,-8.2638,0;-4.7079,-6.8882,0;-5.7106,-5.1577,0;-6.0745,-6.5243,0;-2.1718,-4.2631,0;-2.1663,-5.7625,0;-.4338,1.2576,0;.8707,2.0185,0;2.6011,-1.0053,0;.8712,-.9993,0;-4.7722,-4.2659,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-2.0892,-9.2616,0;-3.0892,-9.2661,0;-2.5869,-9.7638,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;
Duplicates	CHEMBL5190727
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190727.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190727.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190727.sdf