CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189744_p0 (2531861)

Formula C₂₉H₂₇F₃N₆O

MW 532.57

InChIKey YNMSIILTLJXZKS-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 6.6175

PSA 73.19

MR 152.086

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.72958

PM7_Total_Energy_ev -6733.58965

PM7_Electronic_Energy_ev -58496.96975

PM7_Dipole_Debye 1.88233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.615

PM7_COSMO_Area_square_ang 528.14

PM7_COSMO_Volue_cubic_ang 612.36

PM7_Electron_Affinity_ev 1.615

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 3.749436968838527

OPENEYE_Name ~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(~{E})-3-quinolylazo]benzamide

SMILES c1ccc2c(c1)cc(cn2)N=Nc3cccc(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)/N=N/c1cnc2c(c1)cccc2

InChI 1/C29H27F3N6O/c1-37-11-13-38(14-12-37)19-22-9-10-23(17-26(22)29(30,31)32)34-28(39)21-6-4-7-24(16-21)35-36-25-15-20-5-2-3-8-27(20)33-18-25/h2-10,15-18H,11-14,19H2,1H3,(H,34,39)/f/h34H

InChI_3D 1S/C29H27F3N6O/c1-37-11-13-38(14-12-37)19-22-9-10-23(17-26(22)29(30,31)32)34-28(39)21-6-4-7-24(16-21)35-36-25-15-20-5-2-3-8-27(20)33-18-25/h2-10,15-18H,11-14,19H2,1H3,(H,34,39)/b36-35+

AuxInfo 1/1/N:27,1,2,3,4,5,8,7,6,9,23,24,25,26,10,11,12,13,28,14,15,16,21,19,20,17,18,22,29,37,38,39,30,35,31,32,33,34,36/E:(11,12)(13,14)(30,31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;d6;;;;;d4s10;s5d11;s6;s12d16;d7s14;d8s11;d10s13;s9d12;s15;;;s23;s24;;s16;s17;d13s18;s19;s20w31;s23s24s27;s25s26s28;s21s22;d22;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s35;/rC:;0,1.0089,0;6.9437,-2.0345,0;.8707,-.4993,0;7.8111,-1.5368,0;11.3083,1.4463,0;.8707,1.5185,0;6.076,-1.527,0;10.4342,.9499,0;2.6039,-.5053,0;6.9519,-.0294,0;11.2911,-.5588,0;3.4848,1.0014,0;1.7371,0,0;7.8196,-.5368,0;12.1693,.9377,0;12.1651,-.0623,0;1.7414,1.0089,0;6.0757,-.5219,0;3.4805,-.0073,0;10.4212,-.0552,0;8.6892,-.043,0;14.7952,3.4267,0;15.652,1.9182,0;13.9213,2.9303,0;14.778,1.4218,0;16.5258,3.4121,0;13.0388,1.4315,0;13.6757,-.9458,0;2.6125,1.5125,0;5.2125,-.017,0;4.3437,-.5122,0;15.6563,2.9182,0;13.9084,1.9254,0;9.5516,-.5491,0;8.6962,.957,0;13.1709,-1.809,0;14.1806,-.0826,0;14.5389,-1.4507,0;-.4326,-.2506,0;-.4338,1.2576,0;6.9416,-2.5345,0;.8712,-.9993,0;8.2427,-1.7893,0;11.3125,1.9463,0;.8707,2.0185,0;5.6423,-1.7759,0;10.0037,1.2042,0;2.6011,-1.0053,0;6.9562,.4706,0;11.289,-1.0588,0;3.9191,1.2491,0;15.12,3.8068,0;14.4769,3.8123,0;15.8201,1.4473,0;16.1449,2.0025,0;13.7545,3.4017,0;13.4279,2.8488,0;14.4554,1.0398,0;15.0975,1.0372,0;16.7728,2.9773,0;16.2789,3.8468,0;16.9606,3.659,0;13.2858,.9968,0;12.7919,1.8663,0;9.5481,-1.0491,0;

Duplicates CHEMBL5189744_p0;CHEMBL5200720_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p0.sdf

Formula	C₂₉H₂₇F₃N₆O
MW	532.57
InChIKey	YNMSIILTLJXZKS-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	6.6175
PSA	73.19
MR	152.086
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.72958
PM7_Total_Energy_ev	-6733.58965
PM7_Electronic_Energy_ev	-58496.96975
PM7_Dipole_Debye	1.88233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.615
PM7_COSMO_Area_square_ang	528.14
PM7_COSMO_Volue_cubic_ang	612.36
PM7_Electron_Affinity_ev	1.615
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	3.749436968838527
OPENEYE_Name	~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(~{E})-3-quinolylazo]benzamide
SMILES	c1ccc2c(c1)cc(cn2)N=Nc3cccc(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)/N=N/c1cnc2c(c1)cccc2
InChI	1/C29H27F3N6O/c1-37-11-13-38(14-12-37)19-22-9-10-23(17-26(22)29(30,31)32)34-28(39)21-6-4-7-24(16-21)35-36-25-15-20-5-2-3-8-27(20)33-18-25/h2-10,15-18H,11-14,19H2,1H3,(H,34,39)/f/h34H
InChI_3D	1S/C29H27F3N6O/c1-37-11-13-38(14-12-37)19-22-9-10-23(17-26(22)29(30,31)32)34-28(39)21-6-4-7-24(16-21)35-36-25-15-20-5-2-3-8-27(20)33-18-25/h2-10,15-18H,11-14,19H2,1H3,(H,34,39)/b36-35+
AuxInfo	1/1/N:27,1,2,3,4,5,8,7,6,9,23,24,25,26,10,11,12,13,28,14,15,16,21,19,20,17,18,22,29,37,38,39,30,35,31,32,33,34,36/E:(11,12)(13,14)(30,31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;d6;;;;;d4s10;s5d11;s6;s12d16;d7s14;d8s11;d10s13;s9d12;s15;;;s23;s24;;s16;s17;d13s18;s19;s20w31;s23s24s27;s25s26s28;s21s22;d22;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s35;/rC:;0,1.0089,0;6.9437,-2.0345,0;.8707,-.4993,0;7.8111,-1.5368,0;11.3083,1.4463,0;.8707,1.5185,0;6.076,-1.527,0;10.4342,.9499,0;2.6039,-.5053,0;6.9519,-.0294,0;11.2911,-.5588,0;3.4848,1.0014,0;1.7371,0,0;7.8196,-.5368,0;12.1693,.9377,0;12.1651,-.0623,0;1.7414,1.0089,0;6.0757,-.5219,0;3.4805,-.0073,0;10.4212,-.0552,0;8.6892,-.043,0;14.7952,3.4267,0;15.652,1.9182,0;13.9213,2.9303,0;14.778,1.4218,0;16.5258,3.4121,0;13.0388,1.4315,0;13.6757,-.9458,0;2.6125,1.5125,0;5.2125,-.017,0;4.3437,-.5122,0;15.6563,2.9182,0;13.9084,1.9254,0;9.5516,-.5491,0;8.6962,.957,0;13.1709,-1.809,0;14.1806,-.0826,0;14.5389,-1.4507,0;-.4326,-.2506,0;-.4338,1.2576,0;6.9416,-2.5345,0;.8712,-.9993,0;8.2427,-1.7893,0;11.3125,1.9463,0;.8707,2.0185,0;5.6423,-1.7759,0;10.0037,1.2042,0;2.6011,-1.0053,0;6.9562,.4706,0;11.289,-1.0588,0;3.9191,1.2491,0;15.12,3.8068,0;14.4769,3.8123,0;15.8201,1.4473,0;16.1449,2.0025,0;13.7545,3.4017,0;13.4279,2.8488,0;14.4554,1.0398,0;15.0975,1.0372,0;16.7728,2.9773,0;16.2789,3.8468,0;16.9606,3.659,0;13.2858,.9968,0;12.7919,1.8663,0;9.5481,-1.0491,0;
Duplicates	CHEMBL5189744_p0;CHEMBL5200720_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p0.sdf