CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192538_p7 (2534935)

Formula C₃₇H₃₅F₃N₅O

MW 622.72

InChIKey IEYRKZGGNPHPFF-KAQFLJISNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 8.4033

PSA 61.7

MR 187.345

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.21771

PM7_Total_Energy_ev -7632.62209

PM7_Electronic_Energy_ev -80095.2746

PM7_Dipole_Debye 18.88512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 572.28

PM7_COSMO_Volue_cubic_ang 747.5

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 6.109

PM7_Global_Hardness_ev 3.0545

PM7_Global_Softness_ev 0.3273858241938124

PM7_Chemical_Potential_ev -7.0065

PM7_Electronigativity_ev 7.0065

PM7_Back_Donation_Energy_ev -0.763625

PM7_Electrophilicity_ev 8.03585566377476

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

SMILES c1ccc(cc1)Nc2c3ccccc3ncc2C=Cc4cccc(c4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C[NH+]6CCN(CC6)C

Canonical_SMILES CN1CC[NH+](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)/p+1/fC37H35F3N5O/h42-43,45H/q+1

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)/p+1/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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:-.6729,-4.1173,0;;0,1.0089,0;-.6702,-3.1173,0;.1889,-4.6246,0;7.8107,-.5291,0;.8707,-.4993,0;6.9453,-.028,0;7.8065,-1.5343,0;6.9188,-6.0512,0;.8707,1.5185,0;.2031,-2.6195,0;1.0622,-4.1269,0;6.9229,-5.046,0;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;8.6537,-6.0584,0;1.7414,1.0089,0;1.0737,-3.1218,0;7.7925,-4.542,0;2.6039,-.5053,0;5.2125,-.017,0;4.3437,-.5122,0;6.9328,-3.0384,0;6.1292,-10.6435,0;7.4514,-11.7667,0;6.78,-9.8775,0;8.1021,-11.0007,0;5.8207,-12.3464,0;7.7769,-8.3023,0;9.5169,-6.5633,0;2.6125,1.5125,0;6.4681,-11.5843,0;7.7696,-10.0523,0;2.5941,-2.2553,0;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;-1.1073,-4.3649,0;-.4326,-.2506,0;-.4338,1.2576,0;-1.1022,-2.8655,0;.1854,-5.1246,0;8.2444,-.2803,0;.8712,-.9993,0;6.9474,.472,0;8.2392,-1.7848,0;6.4851,-6.3001,0;.8707,2.0185,0;.2044,-2.1195,0;1.4931,-4.3806,0;6.4902,-4.7955,0;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,-12.2351,0;6.348,-9.6257,0;6.952,-9.408,0;8.5376,-10.755,0;8.4204,-11.3863,0;6.2017,-12.6701,0;5.497,-12.7275,0;5.4396,-12.0227,0;8.2769,-8.3044,0;7.2769,-8.3002,0;3.0258,-2.5077,0;8.2308,-3.2938,0;8.2627,-9.9694,0;

Duplicates CHEMBL5192538_p7;CHEMBL5208770_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p7.sdf

Formula	C₃₇H₃₅F₃N₅O
MW	622.72
InChIKey	IEYRKZGGNPHPFF-KAQFLJISNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	8.4033
PSA	61.7
MR	187.345
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.21771
PM7_Total_Energy_ev	-7632.62209
PM7_Electronic_Energy_ev	-80095.2746
PM7_Dipole_Debye	18.88512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	572.28
PM7_COSMO_Volue_cubic_ang	747.5
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	6.109
PM7_Global_Hardness_ev	3.0545
PM7_Global_Softness_ev	0.3273858241938124
PM7_Chemical_Potential_ev	-7.0065
PM7_Electronigativity_ev	7.0065
PM7_Back_Donation_Energy_ev	-0.763625
PM7_Electrophilicity_ev	8.03585566377476
OPENEYE_Name	3-[(~{Z})-2-(4-anilino-3-quinolyl)vinyl]-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc(cc1)Nc2c3ccccc3ncc2C=Cc4cccc(c4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C[NH+]6CCN(CC6)C
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC37H35F3N5O/h42-43,45H/q+1
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)/p+1/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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:-.6729,-4.1173,0;;0,1.0089,0;-.6702,-3.1173,0;.1889,-4.6246,0;7.8107,-.5291,0;.8707,-.4993,0;6.9453,-.028,0;7.8065,-1.5343,0;6.9188,-6.0512,0;.8707,1.5185,0;.2031,-2.6195,0;1.0622,-4.1269,0;6.9229,-5.046,0;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;8.6537,-6.0584,0;1.7414,1.0089,0;1.0737,-3.1218,0;7.7925,-4.542,0;2.6039,-.5053,0;5.2125,-.017,0;4.3437,-.5122,0;6.9328,-3.0384,0;6.1292,-10.6435,0;7.4514,-11.7667,0;6.78,-9.8775,0;8.1021,-11.0007,0;5.8207,-12.3464,0;7.7769,-8.3023,0;9.5169,-6.5633,0;2.6125,1.5125,0;6.4681,-11.5843,0;7.7696,-10.0523,0;2.5941,-2.2553,0;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;-1.1073,-4.3649,0;-.4326,-.2506,0;-.4338,1.2576,0;-1.1022,-2.8655,0;.1854,-5.1246,0;8.2444,-.2803,0;.8712,-.9993,0;6.9474,.472,0;8.2392,-1.7848,0;6.4851,-6.3001,0;.8707,2.0185,0;.2044,-2.1195,0;1.4931,-4.3806,0;6.4902,-4.7955,0;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,-12.2351,0;6.348,-9.6257,0;6.952,-9.408,0;8.5376,-10.755,0;8.4204,-11.3863,0;6.2017,-12.6701,0;5.497,-12.7275,0;5.4396,-12.0227,0;8.2769,-8.3044,0;7.2769,-8.3002,0;3.0258,-2.5077,0;8.2308,-3.2938,0;8.2627,-9.9694,0;
Duplicates	CHEMBL5192538_p7;CHEMBL5208770_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192538_p7.sdf