CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186048_p7 (2527871)

Formula C₃₄H₃₆F₃N₄O

MW 573.68

InChIKey SWRSEMZTQFCVCQ-XPDVDSGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.15

logP 7.7101

PSA 49.67

MR 172.381

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.09479

PM7_Total_Energy_ev -7092.29324

PM7_Electronic_Energy_ev -65462.37765

PM7_Dipole_Debye 24.02184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -4.094

PM7_COSMO_Area_square_ang 589.65

PM7_COSMO_Volue_cubic_ang 688.61

PM7_Electron_Affinity_ev 4.094

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 6.056

PM7_Global_Hardness_ev 3.028

PM7_Global_Softness_ev 0.33025099075297226

PM7_Chemical_Potential_ev -7.122

PM7_Electronigativity_ev 7.122

PM7_Back_Donation_Energy_ev -0.757

PM7_Electrophilicity_ev 8.375641347424041

OPENEYE_Name 3-[(~{E})-2-(8-isopropyl-3-quinolyl)vinyl]-~{N}-[4-[(4-methylpiperazin-1-ium-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)C[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](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)/p+1/fC34H36F3N4O/h39,41H/q+1

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)/p+1/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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;6.1292,-10.6435,0;7.4513,-11.7667,0;6.78,-9.8775,0;8.1021,-11.0007,0;.8707,3.5185,0;1.8707,2.5185,0;5.8207,-12.3464,0;7.7769,-8.3023,0;.8707,2.5185,0;9.5169,-6.5633,0;2.6125,1.5125,0;6.4681,-11.5843,0;7.7696,-10.0523,0;7.7967,-3.542,0;6.0647,-3.5348,0;10.0218,-5.7001,0;9.0121,-7.4265,0;10.3801,-7.0682,0;-.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;5.6952,-10.8917,0;5.8098,-10.2588,0;7.8826,-12.0197,0;7.2766,-12.2352,0;6.348,-9.6257,0;6.952,-9.408,0;8.5376,-10.755,0;8.4204,-11.3863,0;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;6.2017,-12.6702,0;5.4396,-12.0227,0;5.497,-12.7275,0;8.2769,-8.3044,0;7.2769,-8.3002,0;.3707,2.5185,0;8.2307,-3.2938,0;8.2627,-9.9694,0;

Duplicates CHEMBL5186048_p7;CHEMBL5188742_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p7.sdf

Formula	C₃₄H₃₆F₃N₄O
MW	573.68
InChIKey	SWRSEMZTQFCVCQ-XPDVDSGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.15
logP	7.7101
PSA	49.67
MR	172.381
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.09479
PM7_Total_Energy_ev	-7092.29324
PM7_Electronic_Energy_ev	-65462.37765
PM7_Dipole_Debye	24.02184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-4.094
PM7_COSMO_Area_square_ang	589.65
PM7_COSMO_Volue_cubic_ang	688.61
PM7_Electron_Affinity_ev	4.094
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	6.056
PM7_Global_Hardness_ev	3.028
PM7_Global_Softness_ev	0.33025099075297226
PM7_Chemical_Potential_ev	-7.122
PM7_Electronigativity_ev	7.122
PM7_Back_Donation_Energy_ev	-0.757
PM7_Electrophilicity_ev	8.375641347424041
OPENEYE_Name	3-[(~{E})-2-(8-isopropyl-3-quinolyl)vinyl]-~{N}-[4-[(4-methylpiperazin-1-ium-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)C[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC34H36F3N4O/h39,41H/q+1
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)/p+1/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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;6.1292,-10.6435,0;7.4513,-11.7667,0;6.78,-9.8775,0;8.1021,-11.0007,0;.8707,3.5185,0;1.8707,2.5185,0;5.8207,-12.3464,0;7.7769,-8.3023,0;.8707,2.5185,0;9.5169,-6.5633,0;2.6125,1.5125,0;6.4681,-11.5843,0;7.7696,-10.0523,0;7.7967,-3.542,0;6.0647,-3.5348,0;10.0218,-5.7001,0;9.0121,-7.4265,0;10.3801,-7.0682,0;-.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;5.6952,-10.8917,0;5.8098,-10.2588,0;7.8826,-12.0197,0;7.2766,-12.2352,0;6.348,-9.6257,0;6.952,-9.408,0;8.5376,-10.755,0;8.4204,-11.3863,0;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;6.2017,-12.6702,0;5.4396,-12.0227,0;5.497,-12.7275,0;8.2769,-8.3044,0;7.2769,-8.3002,0;.3707,2.5185,0;8.2307,-3.2938,0;8.2627,-9.9694,0;
Duplicates	CHEMBL5186048_p7;CHEMBL5188742_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186048_p7.sdf