CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186048_p0 (2527870)

Formula C₃₄H₃₅F₃N₄O

MW 572.68

InChIKey SWRSEMZTQFCVCQ-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.15

logP 7.4959

PSA 48.47

MR 171.418

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.28301

PM7_Total_Energy_ev -7085.1886

PM7_Electronic_Energy_ev -65087.08231

PM7_Dipole_Debye 2.91361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 585.9

PM7_COSMO_Volue_cubic_ang 685.47

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 3.2849072178831134

OPENEYE_Name 3-[(~{E})-2-(8-isopropyl-3-quinolyl)vinyl]-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

SMILES c1cc2cc(cnc2c(c1)C(C)C)C=Cc3cccc(c3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cccc(c1)/C=C/c1cnc2c(c1)cccc2C(C)C

InChI 1/C34H35F3N4O/c1-23(2)30-9-5-7-26-19-25(21-38-32(26)30)11-10-24-6-4-8-27(18-24)33(42)39-29-13-12-28(31(20-29)34(35,36)37)22-41-16-14-40(3)15-17-41/h4-13,18-21,23H,14-17,22H2,1-3H3,(H,39,42)/f/h39H

InChI_3D 1S/C34H35F3N4O/c1-23(2)30-9-5-7-26-19-25(21-38-32(26)30)11-10-24-6-4-8-27(18-24)33(42)39-29-13-12-28(31(20-29)34(35,36)37)22-41-16-14-40(3)15-17-41/h4-13,18-21,23H,14-17,22H2,1-3H3,(H,39,42)/b11-10+

AuxInfo 1/1/N:29,30,31,2,1,4,3,5,6,22,23,7,8,25,26,27,28,10,9,11,12,32,33,14,16,13,15,17,21,18,19,20,24,34,40,41,42,35,38,36,37,39/E:(1,2)(14,15)(16,17)(35,36,37)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;d7;;;;;s3d9;s4d10;d5s10;s9d12;s7;d6;s11d17;s13s18;s8d11;s14;s16w22;s15;;;s25;s26;;;;s17;s18s29s30;s19;s12d20;s25s26s31;s27s28s32;s21s24;d24;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s38;/rC:;7.8107,-.5291,0;.8707,-.4993,0;6.9453,-.028,0;7.8065,-1.5343,0;0,1.0089,0;6.9187,-6.0512,0;6.9229,-5.046,0;2.6039,-.5053,0;6.0715,-1.5271,0;8.6579,-5.0533,0;3.4848,1.0014,0;1.7371,0,0;6.0757,-.5219,0;6.9369,-2.0384,0;3.4805,-.0073,0;7.7842,-6.5523,0;.8707,1.5185,0;8.6537,-6.0585,0;1.7414,1.0089,0;7.7925,-4.542,0;5.2125,-.017,0;4.3437,-.5122,0;6.9328,-3.0384,0;6.9022,-10.0613,0;8.6369,-10.0685,0;6.9063,-9.0562,0;8.6411,-9.0634,0;.8707,3.5185,0;1.8707,2.5185,0;7.7633,-11.5625,0;7.78,-7.5523,0;.8707,2.5185,0;10.1643,-6.9419,0;2.6125,1.5125,0;7.7675,-10.5625,0;7.7758,-8.5523,0;7.7967,-3.542,0;6.0647,-3.5348,0;10.6692,-6.0787,0;9.6595,-7.8052,0;11.0275,-7.4468,0;-.4326,-.2506,0;8.2444,-.2803,0;.8712,-.9993,0;6.9474,.472,0;8.2392,-1.7848,0;-.4338,1.2576,0;6.4851,-6.3001,0;6.4902,-4.7955,0;2.6011,-1.0053,0;5.6368,-1.774,0;9.0927,-4.8063,0;3.9191,1.2491,0;5.2153,.483,0;4.3409,-1.0121,0;6.7301,-10.5307,0;6.41,-9.9729,0;9.1298,-9.9842,0;8.8051,-10.5394,0;6.4137,-9.1419,0;6.7355,-8.5863,0;8.8159,-8.595,0;9.133,-9.1532,0;1.3707,3.5185,0;.3707,3.5185,0;.8707,4.0185,0;1.8707,3.0185,0;1.8707,2.0185,0;2.3707,2.5185,0;8.2633,-11.5646,0;7.2633,-11.5604,0;7.7612,-12.0625,0;8.28,-7.5544,0;7.28,-7.5502,0;.3707,2.5185,0;8.2307,-3.2938,0;

Duplicates CHEMBL5186048_p0;CHEMBL5188742_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p0.sdf

Formula	C₃₄H₃₅F₃N₄O
MW	572.68
InChIKey	SWRSEMZTQFCVCQ-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.15
logP	7.4959
PSA	48.47
MR	171.418
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.28301
PM7_Total_Energy_ev	-7085.1886
PM7_Electronic_Energy_ev	-65087.08231
PM7_Dipole_Debye	2.91361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	585.9
PM7_COSMO_Volue_cubic_ang	685.47
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	3.2849072178831134
OPENEYE_Name	3-[(~{E})-2-(8-isopropyl-3-quinolyl)vinyl]-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc2cc(cnc2c(c1)C(C)C)C=Cc3cccc(c3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cccc(c1)/C=C/c1cnc2c(c1)cccc2C(C)C
InChI	1/C34H35F3N4O/c1-23(2)30-9-5-7-26-19-25(21-38-32(26)30)11-10-24-6-4-8-27(18-24)33(42)39-29-13-12-28(31(20-29)34(35,36)37)22-41-16-14-40(3)15-17-41/h4-13,18-21,23H,14-17,22H2,1-3H3,(H,39,42)/f/h39H
InChI_3D	1S/C34H35F3N4O/c1-23(2)30-9-5-7-26-19-25(21-38-32(26)30)11-10-24-6-4-8-27(18-24)33(42)39-29-13-12-28(31(20-29)34(35,36)37)22-41-16-14-40(3)15-17-41/h4-13,18-21,23H,14-17,22H2,1-3H3,(H,39,42)/b11-10+
AuxInfo	1/1/N:29,30,31,2,1,4,3,5,6,22,23,7,8,25,26,27,28,10,9,11,12,32,33,14,16,13,15,17,21,18,19,20,24,34,40,41,42,35,38,36,37,39/E:(1,2)(14,15)(16,17)(35,36,37)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;d7;;;;;s3d9;s4d10;d5s10;s9d12;s7;d6;s11d17;s13s18;s8d11;s14;s16w22;s15;;;s25;s26;;;;s17;s18s29s30;s19;s12d20;s25s26s31;s27s28s32;s21s24;d24;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s38;/rC:;7.8107,-.5291,0;.8707,-.4993,0;6.9453,-.028,0;7.8065,-1.5343,0;0,1.0089,0;6.9187,-6.0512,0;6.9229,-5.046,0;2.6039,-.5053,0;6.0715,-1.5271,0;8.6579,-5.0533,0;3.4848,1.0014,0;1.7371,0,0;6.0757,-.5219,0;6.9369,-2.0384,0;3.4805,-.0073,0;7.7842,-6.5523,0;.8707,1.5185,0;8.6537,-6.0585,0;1.7414,1.0089,0;7.7925,-4.542,0;5.2125,-.017,0;4.3437,-.5122,0;6.9328,-3.0384,0;6.9022,-10.0613,0;8.6369,-10.0685,0;6.9063,-9.0562,0;8.6411,-9.0634,0;.8707,3.5185,0;1.8707,2.5185,0;7.7633,-11.5625,0;7.78,-7.5523,0;.8707,2.5185,0;10.1643,-6.9419,0;2.6125,1.5125,0;7.7675,-10.5625,0;7.7758,-8.5523,0;7.7967,-3.542,0;6.0647,-3.5348,0;10.6692,-6.0787,0;9.6595,-7.8052,0;11.0275,-7.4468,0;-.4326,-.2506,0;8.2444,-.2803,0;.8712,-.9993,0;6.9474,.472,0;8.2392,-1.7848,0;-.4338,1.2576,0;6.4851,-6.3001,0;6.4902,-4.7955,0;2.6011,-1.0053,0;5.6368,-1.774,0;9.0927,-4.8063,0;3.9191,1.2491,0;5.2153,.483,0;4.3409,-1.0121,0;6.7301,-10.5307,0;6.41,-9.9729,0;9.1298,-9.9842,0;8.8051,-10.5394,0;6.4137,-9.1419,0;6.7355,-8.5863,0;8.8159,-8.595,0;9.133,-9.1532,0;1.3707,3.5185,0;.3707,3.5185,0;.8707,4.0185,0;1.8707,3.0185,0;1.8707,2.0185,0;2.3707,2.5185,0;8.2633,-11.5646,0;7.2633,-11.5604,0;7.7612,-12.0625,0;8.28,-7.5544,0;7.28,-7.5502,0;.3707,2.5185,0;8.2307,-3.2938,0;
Duplicates	CHEMBL5186048_p0;CHEMBL5188742_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p0.sdf