CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192538_p0 (2534934)

Formula C₃₇H₃₄F₃N₅O

MW 621.71

InChIKey IEYRKZGGNPHPFF-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 8.1891

PSA 60.5

MR 186.382

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.7521

PM7_Total_Energy_ev -7625.44099

PM7_Electronic_Energy_ev -80556.1389

PM7_Dipole_Debye 3.20802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 565.02

PM7_COSMO_Volue_cubic_ang 744.49

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 3.2194601567825494

OPENEYE_Name 3-[(~{Z})-2-(4-anilino-3-quinolyl)vinyl]-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

SMILES c1ccc(cc1)Nc2c3ccccc3ncc2C=Cc4cccc(c4)C(=O)Nc5ccc(c(c5)C(F)(F)F)CN6CCN(CC6)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cccc(c1)/C=Cc1cnc2c(c1Nc1ccccc1)cccc2

InChI 1/C37H34F3N5O/c1-44-18-20-45(21-19-44)25-29-16-17-31(23-33(29)37(38,39)40)43-36(46)27-9-7-8-26(22-27)14-15-28-24-41-34-13-6-5-12-32(34)35(28)42-30-10-3-2-4-11-30/h2-17,22-24H,18-21,25H2,1H3,(H,41,42)(H,43,46)/f/h42-43H

InChI_3D 1S/C37H34F3N5O/c1-44-18-20-45(21-19-44)25-29-16-17-31(23-33(29)37(38,39)40)43-36(46)27-9-7-8-26(22-27)14-15-28-24-41-34-13-6-5-12-32(34)35(28)42-30-10-3-2-4-11-30/h2-17,22-24H,18-21,25H2,1H3,(H,41,42)(H,43,46)/b15-14-

AuxInfo 1/1/N:35,1,4,5,2,3,6,8,9,12,13,7,11,28,29,10,14,31,32,33,34,15,16,17,36,19,20,21,22,25,26,18,23,24,27,30,37,44,45,46,38,41,42,39,40,43/E:(3,4)(10,11)(18,19)(20,21)(38,39,40)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s6;;s3;s4;d5;d10;;;;d7;s8d15;d9s15;s17;s10;s16d22;d11s18;d12s13;s14d16;s18d21;s19;s21w28;s20;;;s31;s32;;s22;s23;d17s24;s31s32s35;s33s34s36;s25s27;s26s30;d30;s37;s37;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s29;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s35;s36;s36;s41;s42;/rC:-.6729,-4.1173,0;;0,1.0089,0;-.6702,-3.1173,0;.1889,-4.6246,0;6.0582,-3.5256,0;.8707,-.4993,0;5.1971,-3.017,0;6.9322,-3.0292,0;11.2907,-1.5496,0;.8707,1.5185,0;.2031,-2.6195,0;1.0622,-4.1269,0;10.4167,-2.0461,0;6.0754,-1.5206,0;9.5598,-.5374,0;3.4848,1.0014,0;1.7371,0,0;5.2013,-2.017,0;6.9453,-2.0241,0;3.4805,-.0073,0;11.2949,-.5496,0;10.4339,-.041,0;1.7414,1.0089,0;1.0737,-3.1218,0;9.5468,-1.5425,0;2.6039,-.5053,0;4.3381,-1.5121,0;4.3437,-.5122,0;7.8148,-1.5303,0;15.4298,.8013,0;14.573,2.3098,0;14.5558,.3049,0;13.699,1.8134,0;16.3036,2.2952,0;12.8166,.3147,0;10.4424,.959,0;2.6125,1.5125,0;15.4341,1.8013,0;13.6861,.8085,0;2.5941,-2.2553,0;8.6773,-2.0364,0;7.8219,-.5303,0;9.4424,.9675,0;11.4424,.9504,0;10.4509,1.9589,0;-1.1073,-4.3649,0;-.4326,-.2506,0;-.4338,1.2576,0;-1.1022,-2.8655,0;.1854,-5.1246,0;6.0539,-4.0256,0;.8712,-.9993,0;4.7624,-3.2639,0;7.3627,-3.2835,0;11.7224,-1.8021,0;.8707,2.0185,0;.2044,-2.1195,0;1.4931,-4.3806,0;10.4146,-2.5461,0;6.0774,-1.0206,0;9.1293,-.2831,0;3.9191,1.2491,0;3.9037,-1.7597,0;4.7781,-.2646,0;15.9226,.8856,0;15.5979,.3304,0;14.2547,2.6954,0;14.8978,2.6899,0;14.8752,-.0797,0;14.2332,-.0771,0;13.2057,1.732,0;13.5323,2.2848,0;16.0567,2.7299,0;16.5505,1.8604,0;16.7384,2.5421,0;12.5697,.7494,0;13.0635,-.1201,0;3.0258,-2.5077,0;8.6737,-2.5364,0;

Duplicates CHEMBL5192538_p0;CHEMBL5208770_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p0.sdf

Formula	C₃₇H₃₄F₃N₅O
MW	621.71
InChIKey	IEYRKZGGNPHPFF-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	8.1891
PSA	60.5
MR	186.382
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.7521
PM7_Total_Energy_ev	-7625.44099
PM7_Electronic_Energy_ev	-80556.1389
PM7_Dipole_Debye	3.20802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	565.02
PM7_COSMO_Volue_cubic_ang	744.49
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	3.2194601567825494
OPENEYE_Name	3-[(~{Z})-2-(4-anilino-3-quinolyl)vinyl]-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc(cc1)Nc2c3ccccc3ncc2C=Cc4cccc(c4)C(=O)Nc5ccc(c(c5)C(F)(F)F)CN6CCN(CC6)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cccc(c1)/C=Cc1cnc2c(c1Nc1ccccc1)cccc2
InChI	1/C37H34F3N5O/c1-44-18-20-45(21-19-44)25-29-16-17-31(23-33(29)37(38,39)40)43-36(46)27-9-7-8-26(22-27)14-15-28-24-41-34-13-6-5-12-32(34)35(28)42-30-10-3-2-4-11-30/h2-17,22-24H,18-21,25H2,1H3,(H,41,42)(H,43,46)/f/h42-43H
InChI_3D	1S/C37H34F3N5O/c1-44-18-20-45(21-19-44)25-29-16-17-31(23-33(29)37(38,39)40)43-36(46)27-9-7-8-26(22-27)14-15-28-24-41-34-13-6-5-12-32(34)35(28)42-30-10-3-2-4-11-30/h2-17,22-24H,18-21,25H2,1H3,(H,41,42)(H,43,46)/b15-14-
AuxInfo	1/1/N:35,1,4,5,2,3,6,8,9,12,13,7,11,28,29,10,14,31,32,33,34,15,16,17,36,19,20,21,22,25,26,18,23,24,27,30,37,44,45,46,38,41,42,39,40,43/E:(3,4)(10,11)(18,19)(20,21)(38,39,40)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s6;;s3;s4;d5;d10;;;;d7;s8d15;d9s15;s17;s10;s16d22;d11s18;d12s13;s14d16;s18d21;s19;s21w28;s20;;;s31;s32;;s22;s23;d17s24;s31s32s35;s33s34s36;s25s27;s26s30;d30;s37;s37;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s29;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s35;s36;s36;s41;s42;/rC:-.6729,-4.1173,0;;0,1.0089,0;-.6702,-3.1173,0;.1889,-4.6246,0;6.0582,-3.5256,0;.8707,-.4993,0;5.1971,-3.017,0;6.9322,-3.0292,0;11.2907,-1.5496,0;.8707,1.5185,0;.2031,-2.6195,0;1.0622,-4.1269,0;10.4167,-2.0461,0;6.0754,-1.5206,0;9.5598,-.5374,0;3.4848,1.0014,0;1.7371,0,0;5.2013,-2.017,0;6.9453,-2.0241,0;3.4805,-.0073,0;11.2949,-.5496,0;10.4339,-.041,0;1.7414,1.0089,0;1.0737,-3.1218,0;9.5468,-1.5425,0;2.6039,-.5053,0;4.3381,-1.5121,0;4.3437,-.5122,0;7.8148,-1.5303,0;15.4298,.8013,0;14.573,2.3098,0;14.5558,.3049,0;13.699,1.8134,0;16.3036,2.2952,0;12.8166,.3147,0;10.4424,.959,0;2.6125,1.5125,0;15.4341,1.8013,0;13.6861,.8085,0;2.5941,-2.2553,0;8.6773,-2.0364,0;7.8219,-.5303,0;9.4424,.9675,0;11.4424,.9504,0;10.4509,1.9589,0;-1.1073,-4.3649,0;-.4326,-.2506,0;-.4338,1.2576,0;-1.1022,-2.8655,0;.1854,-5.1246,0;6.0539,-4.0256,0;.8712,-.9993,0;4.7624,-3.2639,0;7.3627,-3.2835,0;11.7224,-1.8021,0;.8707,2.0185,0;.2044,-2.1195,0;1.4931,-4.3806,0;10.4146,-2.5461,0;6.0774,-1.0206,0;9.1293,-.2831,0;3.9191,1.2491,0;3.9037,-1.7597,0;4.7781,-.2646,0;15.9226,.8856,0;15.5979,.3304,0;14.2547,2.6954,0;14.8978,2.6899,0;14.8752,-.0797,0;14.2332,-.0771,0;13.2057,1.732,0;13.5323,2.2848,0;16.0567,2.7299,0;16.5505,1.8604,0;16.7384,2.5421,0;12.5697,.7494,0;13.0635,-.1201,0;3.0258,-2.5077,0;8.6737,-2.5364,0;
Duplicates	CHEMBL5192538_p0;CHEMBL5208770_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p0.sdf