CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194194 (2536778)

Formula C₂₃H₁₅F₆N₃O

MW 463.39

InChIKey GYFYDKGTGRCYJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.1416

PSA 46.09

MR 108

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.45744

PM7_Total_Energy_ev -6673.90666

PM7_Electronic_Energy_ev -48572.02116

PM7_Dipole_Debye 7.8898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 434.43

PM7_COSMO_Volue_cubic_ang 497.82

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.480609140341792

OPENEYE_Name 2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-(3-pyrimidin-2-ylprop-2-ynyl)acetamide

SMILES C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ncccn3

Canonical_SMILES O=C(N(c1ccccc1)CC#Cc1ncccn1)Cc1ccc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C23H15F6N3O/c24-22(25,26)17-10-9-16(19(15-17)23(27,28)29)14-21(33)32(18-6-2-1-3-7-18)13-4-8-20-30-11-5-12-31-20/h1-3,5-7,9-12,15H,13-14H2

InChI_3D 1S/C23H15F6N3O/c24-22(25,26)17-10-9-16(19(15-17)23(27,28)29)14-21(33)32(18-6-2-1-3-7-18)13-4-8-20-30-11-5-12-31-20/h1-3,5-7,9-12,15H,13-14H2

AuxInfo 1/0/N:3,4,5,2,10,8,9,1,7,6,12,13,20,21,11,16,15,18,17,14,19,22,23,28,29,30,31,32,33,24,25,26,27/E:(2,3)(6,7)(11,12)(24,25,26)(27,28,29)(30,31)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;;;d10;s10;s1;s6d11;s7;s11d16;d8s9;;s2;s16s19;s15;s17;s12d14;d13s14;s18s19s20;d19;s22;s22;s22;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:2.6023,1.5026,0;3.4697,2.0001,0;7.8074,1.4824,0;6.9413,.9823,0;7.8132,2.4824,0;1.0948,5.3768,0;1.9595,4.8743,0;6.0723,1.4874,0;6.9441,2.9875,0;;1.9624,6.8795,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0919,6.3768,0;2.83,5.377,0;2.8358,6.3821,0;6.0692,2.4926,0;5.2076,3.9951,0;4.3372,2.4976,0;4.343,4.4976,0;.2251,6.8755,0;3.7018,6.8821,0;.8674,1.5126,0;1.7348,0,0;5.2047,2.9951,0;6.075,4.4926,0;.7238,7.7423,0;-.2736,6.0087,0;-.6417,7.3742,0;4.2019,6.0161,0;3.2018,7.7481,0;4.5678,7.3822,0;8.2397,1.2311,0;6.9406,.4823,0;8.2473,2.7305,0;.6618,5.1267,0;1.9588,4.3743,0;5.6393,1.2374,0;6.947,3.4875,0;-.4327,-.2506,0;1.9609,7.3795,0;-.4337,1.2538,0;.8674,-.9976,0;4.0885,2.9313,0;4.5859,2.0639,0;4.0917,4.0653,0;4.5942,4.9299,0;

Duplicates CHEMBL5194194

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194194.sdf

Formula	C₂₃H₁₅F₆N₃O
MW	463.39
InChIKey	GYFYDKGTGRCYJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.1416
PSA	46.09
MR	108
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.45744
PM7_Total_Energy_ev	-6673.90666
PM7_Electronic_Energy_ev	-48572.02116
PM7_Dipole_Debye	7.8898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	434.43
PM7_COSMO_Volue_cubic_ang	497.82
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.480609140341792
OPENEYE_Name	2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-(3-pyrimidin-2-ylprop-2-ynyl)acetamide
SMILES	C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ncccn3
Canonical_SMILES	O=C(N(c1ccccc1)CC#Cc1ncccn1)Cc1ccc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C23H15F6N3O/c24-22(25,26)17-10-9-16(19(15-17)23(27,28)29)14-21(33)32(18-6-2-1-3-7-18)13-4-8-20-30-11-5-12-31-20/h1-3,5-7,9-12,15H,13-14H2
InChI_3D	1S/C23H15F6N3O/c24-22(25,26)17-10-9-16(19(15-17)23(27,28)29)14-21(33)32(18-6-2-1-3-7-18)13-4-8-20-30-11-5-12-31-20/h1-3,5-7,9-12,15H,13-14H2
AuxInfo	1/0/N:3,4,5,2,10,8,9,1,7,6,12,13,20,21,11,16,15,18,17,14,19,22,23,28,29,30,31,32,33,24,25,26,27/E:(2,3)(6,7)(11,12)(24,25,26)(27,28,29)(30,31)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;;;d10;s10;s1;s6d11;s7;s11d16;d8s9;;s2;s16s19;s15;s17;s12d14;d13s14;s18s19s20;d19;s22;s22;s22;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:2.6023,1.5026,0;3.4697,2.0001,0;7.8074,1.4824,0;6.9413,.9823,0;7.8132,2.4824,0;1.0948,5.3768,0;1.9595,4.8743,0;6.0723,1.4874,0;6.9441,2.9875,0;;1.9624,6.8795,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0919,6.3768,0;2.83,5.377,0;2.8358,6.3821,0;6.0692,2.4926,0;5.2076,3.9951,0;4.3372,2.4976,0;4.343,4.4976,0;.2251,6.8755,0;3.7018,6.8821,0;.8674,1.5126,0;1.7348,0,0;5.2047,2.9951,0;6.075,4.4926,0;.7238,7.7423,0;-.2736,6.0087,0;-.6417,7.3742,0;4.2019,6.0161,0;3.2018,7.7481,0;4.5678,7.3822,0;8.2397,1.2311,0;6.9406,.4823,0;8.2473,2.7305,0;.6618,5.1267,0;1.9588,4.3743,0;5.6393,1.2374,0;6.947,3.4875,0;-.4327,-.2506,0;1.9609,7.3795,0;-.4337,1.2538,0;.8674,-.9976,0;4.0885,2.9313,0;4.5859,2.0639,0;4.0917,4.0653,0;4.5942,4.9299,0;
Duplicates	CHEMBL5194194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194194.sdf