CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192592 (2534994)

Formula C₂₅H₁₈F₃N₅O

MW 461.45

InChIKey LLCDQTCPBRMEPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.519

PSA 65.6

MR 122.147

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.91847

PM7_Total_Energy_ev -5933.80237

PM7_Electronic_Energy_ev -49191.1405

PM7_Dipole_Debye 5.21424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 423.45

PM7_COSMO_Volue_cubic_ang 519.8

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.420047263681592

OPENEYE_Name 2-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one

SMILES c1cc2c(cc(cn2)c3cnn(c3)C)cc1CCn4c(=O)ccc(n4)c5cc(c(c(c5)F)F)F

Canonical_SMILES Cn1ncc(c1)c1cnc2c(c1)cc(cc2)CCn1nc(ccc1=O)c1cc(F)c(c(c1)F)F

InChI 1/C25H18F3N5O/c1-32-14-19(13-30-32)18-9-16-8-15(2-3-22(16)29-12-18)6-7-33-24(34)5-4-23(31-33)17-10-20(26)25(28)21(27)11-17/h2-5,8-14H,6-7H2,1H3

InChI_3D 1S/C25H18F3N5O/c1-32-14-19(13-30-32)18-9-16-8-15(2-3-22(16)29-12-18)6-7-33-24(34)5-4-23(31-33)17-10-20(26)25(28)21(27)11-17/h2-5,8-14H,6-7H2,1H3

AuxInfo 1/0/N:23,1,2,19,20,24,25,4,3,5,6,7,8,9,14,10,13,11,12,16,17,15,21,22,18,32,33,34,26,27,28,29,30,31/E:(10,11)(20,21)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;d3s4;s3d7;s8d9s11;d5s6;s1d4;s2s10;s5;d6;d16s17;;d19;s13s19;s20;;s14;s24;s7d15;d8;d21;s9s23s27;s22s25s28;d22;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s23;s23;s23;s24;s24;s25;s25;/rC:0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.8707,-.4993,0;-2.6023,-4.51,0;-4.3373,-4.5102,0;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;;1.7414,1.0089,0;-2.6022,-5.5152,0;-4.3372,-5.5154,0;-3.4697,-6.023,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;5.8239,-2.6393,0;-.8653,-.5013,0;-1.7306,-1.0025,0;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;-1.7347,-6.0126,0;-5.2047,-6.0129,0;-3.4696,-7.023,0;-.4338,1.2576,0;.8707,2.0185,0;2.6011,-1.0053,0;.8712,-.9993,0;-2.1697,-4.2593,0;-4.77,-4.2596,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;

Duplicates CHEMBL5192592

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192592.sdf

Formula	C₂₅H₁₈F₃N₅O
MW	461.45
InChIKey	LLCDQTCPBRMEPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.519
PSA	65.6
MR	122.147
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.91847
PM7_Total_Energy_ev	-5933.80237
PM7_Electronic_Energy_ev	-49191.1405
PM7_Dipole_Debye	5.21424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	423.45
PM7_COSMO_Volue_cubic_ang	519.8
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.420047263681592
OPENEYE_Name	2-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one
SMILES	c1cc2c(cc(cn2)c3cnn(c3)C)cc1CCn4c(=O)ccc(n4)c5cc(c(c(c5)F)F)F
Canonical_SMILES	Cn1ncc(c1)c1cnc2c(c1)cc(cc2)CCn1nc(ccc1=O)c1cc(F)c(c(c1)F)F
InChI	1/C25H18F3N5O/c1-32-14-19(13-30-32)18-9-16-8-15(2-3-22(16)29-12-18)6-7-33-24(34)5-4-23(31-33)17-10-20(26)25(28)21(27)11-17/h2-5,8-14H,6-7H2,1H3
InChI_3D	1S/C25H18F3N5O/c1-32-14-19(13-30-32)18-9-16-8-15(2-3-22(16)29-12-18)6-7-33-24(34)5-4-23(31-33)17-10-20(26)25(28)21(27)11-17/h2-5,8-14H,6-7H2,1H3
AuxInfo	1/0/N:23,1,2,19,20,24,25,4,3,5,6,7,8,9,14,10,13,11,12,16,17,15,21,22,18,32,33,34,26,27,28,29,30,31/E:(10,11)(20,21)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;d3s4;s3d7;s8d9s11;d5s6;s1d4;s2s10;s5;d6;d16s17;;d19;s13s19;s20;;s14;s24;s7d15;d8;d21;s9s23s27;s22s25s28;d22;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s23;s23;s23;s24;s24;s25;s25;/rC:0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.8707,-.4993,0;-2.6023,-4.51,0;-4.3373,-4.5102,0;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;;1.7414,1.0089,0;-2.6022,-5.5152,0;-4.3372,-5.5154,0;-3.4697,-6.023,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;5.8239,-2.6393,0;-.8653,-.5013,0;-1.7306,-1.0025,0;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;-1.7347,-6.0126,0;-5.2047,-6.0129,0;-3.4696,-7.023,0;-.4338,1.2576,0;.8707,2.0185,0;2.6011,-1.0053,0;.8712,-.9993,0;-2.1697,-4.2593,0;-4.77,-4.2596,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;
Duplicates	CHEMBL5192592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192592.sdf