CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191715_p0 (2534046)

Formula C₃₀H₂₉F₃N₆O₂

MW 562.6

InChIKey YIQCWOGLRHLGOB-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 6.6261

PSA 82.42

MR 158.578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.95368

PM7_Total_Energy_ev -7178.35338

PM7_Electronic_Energy_ev -65408.27023

PM7_Dipole_Debye 2.62833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 542.15

PM7_COSMO_Volue_cubic_ang 658.64

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 3.5785349993048796

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

SMILES c1ccc2c(c1)c(c(cn2)N=Nc3cccc(c3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C)OC

Canonical_SMILES COc1c(/N=N/c2cccc(c2)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN2CCN(CC2)C)cnc2c1cccc2

InChI 1/C30H29F3N6O2/c1-38-12-14-39(15-13-38)19-21-10-11-22(17-25(21)30(31,32)33)35-29(40)20-6-5-7-23(16-20)36-37-27-18-34-26-9-4-3-8-24(26)28(27)41-2/h3-11,16-18H,12-15,19H2,1-2H3,(H,35,40)/f/h35H

InChI_3D 1S/C30H29F3N6O2/c1-38-12-14-39(15-13-38)19-21-10-11-22(17-25(21)30(31,32)33)35-29(40)20-6-5-7-23(16-20)36-37-27-18-34-26-9-4-3-8-24(26)28(27)41-2/h3-11,16-18H,12-15,19H2,1-2H3,(H,35,40)/b37-36+

AuxInfo 1/1/N:27,28,1,2,3,5,8,4,7,6,9,23,24,25,26,10,11,12,29,14,15,20,18,13,16,17,19,21,22,30,39,40,41,31,36,32,33,34,35,37,38/E:(12,13)(14,15)(31,32,33)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;d6;;;;d4;s5d10;s6;s11d15;d7s13;d8s10;s12;s9d11;s13d19;s14;;;s23;s24;;;s15;s16;d12s17;s18;s19w32;s23s24s27;s25s26s29;s20s22;d22;s21s28;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;/rC:;0,1.0089,0;6.9437,-2.0345,0;.8707,-.4993,0;7.8111,-1.5368,0;11.3097,1.4437,0;.8707,1.5185,0;6.076,-1.527,0;10.4357,.9473,0;6.9519,-.0294,0;9.5788,2.4559,0;3.4848,1.0014,0;1.7371,0,0;7.8196,-.5368,0;11.3139,2.4438,0;10.4529,2.9524,0;1.7414,1.0089,0;6.0757,-.5219,0;3.4805,-.0073,0;9.5658,1.4509,0;2.6039,-.5053,0;8.6892,-.043,0;15.4487,3.7947,0;14.592,5.3032,0;14.5748,3.2983,0;13.718,4.8068,0;16.3226,5.2885,0;3.4615,-2.0101,0;12.8356,3.308,0;10.4614,3.9523,0;2.6125,1.5125,0;5.2125,-.017,0;4.3437,-.5122,0;15.453,4.7947,0;13.7051,3.8019,0;8.6962,.957,0;9.5516,-.5491,0;2.5983,-1.5053,0;9.4614,3.9609,0;11.4613,3.9438,0;10.4699,4.9523,0;-.4326,-.2506,0;-.4338,1.2576,0;6.9416,-2.5345,0;.8712,-.9993,0;8.2427,-1.7893,0;11.7413,1.1913,0;.8707,2.0185,0;5.6423,-1.7759,0;10.4336,.4473,0;6.9562,.4706,0;9.1483,2.7103,0;3.9191,1.2491,0;15.9416,3.8789,0;15.6169,3.3238,0;14.2737,5.6887,0;14.9168,5.6833,0;14.8942,2.9136,0;14.2522,2.9163,0;13.2247,4.7253,0;13.5512,5.2781,0;16.0756,5.7233,0;16.5695,4.8538,0;16.7573,5.5355,0;3.714,-1.5785,0;3.8932,-2.2625,0;3.2091,-2.4417,0;12.5886,3.7428,0;13.0825,2.8733,0;8.265,1.2101,0;

Duplicates CHEMBL5191715_p0;CHEMBL5193068_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p0.sdf

Formula	C₃₀H₂₉F₃N₆O₂
MW	562.6
InChIKey	YIQCWOGLRHLGOB-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	6.6261
PSA	82.42
MR	158.578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.95368
PM7_Total_Energy_ev	-7178.35338
PM7_Electronic_Energy_ev	-65408.27023
PM7_Dipole_Debye	2.62833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	542.15
PM7_COSMO_Volue_cubic_ang	658.64
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	3.5785349993048796
OPENEYE_Name	3-[(~{E})-(4-methoxy-3-quinolyl)azo]-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc2c(c1)c(c(cn2)N=Nc3cccc(c3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C)OC
Canonical_SMILES	COc1c(/N=N/c2cccc(c2)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN2CCN(CC2)C)cnc2c1cccc2
InChI	1/C30H29F3N6O2/c1-38-12-14-39(15-13-38)19-21-10-11-22(17-25(21)30(31,32)33)35-29(40)20-6-5-7-23(16-20)36-37-27-18-34-26-9-4-3-8-24(26)28(27)41-2/h3-11,16-18H,12-15,19H2,1-2H3,(H,35,40)/f/h35H
InChI_3D	1S/C30H29F3N6O2/c1-38-12-14-39(15-13-38)19-21-10-11-22(17-25(21)30(31,32)33)35-29(40)20-6-5-7-23(16-20)36-37-27-18-34-26-9-4-3-8-24(26)28(27)41-2/h3-11,16-18H,12-15,19H2,1-2H3,(H,35,40)/b37-36+
AuxInfo	1/1/N:27,28,1,2,3,5,8,4,7,6,9,23,24,25,26,10,11,12,29,14,15,20,18,13,16,17,19,21,22,30,39,40,41,31,36,32,33,34,35,37,38/E:(12,13)(14,15)(31,32,33)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;d6;;;;d4;s5d10;s6;s11d15;d7s13;d8s10;s12;s9d11;s13d19;s14;;;s23;s24;;;s15;s16;d12s17;s18;s19w32;s23s24s27;s25s26s29;s20s22;d22;s21s28;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;/rC:;0,1.0089,0;6.9437,-2.0345,0;.8707,-.4993,0;7.8111,-1.5368,0;11.3097,1.4437,0;.8707,1.5185,0;6.076,-1.527,0;10.4357,.9473,0;6.9519,-.0294,0;9.5788,2.4559,0;3.4848,1.0014,0;1.7371,0,0;7.8196,-.5368,0;11.3139,2.4438,0;10.4529,2.9524,0;1.7414,1.0089,0;6.0757,-.5219,0;3.4805,-.0073,0;9.5658,1.4509,0;2.6039,-.5053,0;8.6892,-.043,0;15.4487,3.7947,0;14.592,5.3032,0;14.5748,3.2983,0;13.718,4.8068,0;16.3226,5.2885,0;3.4615,-2.0101,0;12.8356,3.308,0;10.4614,3.9523,0;2.6125,1.5125,0;5.2125,-.017,0;4.3437,-.5122,0;15.453,4.7947,0;13.7051,3.8019,0;8.6962,.957,0;9.5516,-.5491,0;2.5983,-1.5053,0;9.4614,3.9609,0;11.4613,3.9438,0;10.4699,4.9523,0;-.4326,-.2506,0;-.4338,1.2576,0;6.9416,-2.5345,0;.8712,-.9993,0;8.2427,-1.7893,0;11.7413,1.1913,0;.8707,2.0185,0;5.6423,-1.7759,0;10.4336,.4473,0;6.9562,.4706,0;9.1483,2.7103,0;3.9191,1.2491,0;15.9416,3.8789,0;15.6169,3.3238,0;14.2737,5.6887,0;14.9168,5.6833,0;14.8942,2.9136,0;14.2522,2.9163,0;13.2247,4.7253,0;13.5512,5.2781,0;16.0756,5.7233,0;16.5695,4.8538,0;16.7573,5.5355,0;3.714,-1.5785,0;3.8932,-2.2625,0;3.2091,-2.4417,0;12.5886,3.7428,0;13.0825,2.8733,0;8.265,1.2101,0;
Duplicates	CHEMBL5191715_p0;CHEMBL5193068_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p0.sdf