CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191715_p7 (2534047)

Formula C₃₀H₃₀F₃N₆O₂

MW 563.61

InChIKey YIQCWOGLRHLGOB-BBOJMQLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 6.8403

PSA 83.62

MR 159.541

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.13439

PM7_Total_Energy_ev -7185.47688

PM7_Electronic_Energy_ev -65557.25019

PM7_Dipole_Debye 22.66203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.556

PM7_LUMO_Energy_ev -4.086

PM7_COSMO_Area_square_ang 550.67

PM7_COSMO_Volue_cubic_ang 653.29

PM7_Electron_Affinity_ev 4.086

PM7_Ionization_Energy_ev 10.556

PM7_Energy_Gap_ev 6.47

PM7_Global_Hardness_ev 3.235

PM7_Global_Softness_ev 0.3091190108191654

PM7_Chemical_Potential_ev -7.321

PM7_Electronigativity_ev 7.321

PM7_Back_Donation_Energy_ev -0.80875

PM7_Electrophilicity_ev 8.283932148377126

OPENEYE_Name 3-[(~{E})-(4-methoxy-3-quinolyl)azo]-~{N}-[4-[(4-methylpiperazin-1-ium-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)C[NH+]5CCN(CC5)C)OC

Canonical_SMILES COc1c(/N=N/c2cccc(c2)C(=O)Nc2ccc(c(c2)C(F)(F)F)C[NH+]2CCN(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)/p+1/fC30H30F3N6O2/h35,39H/q+1

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)/p+1/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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;15.6862,3.0434,0;16.0028,4.7491,0;14.6979,3.2269,0;15.0145,4.9325,0;17.3169,3.623,0;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;16.3337,3.8055,0;14.3573,4.1723,0;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;16.1174,2.7903,0;15.5114,2.575,0;16.0077,5.2491,0;16.4961,4.8306,0;14.6944,2.7269,0;14.2051,3.1426,0;14.5848,5.1881,0;15.1907,5.4005,0;17.4082,4.1146,0;17.2257,3.1314,0;17.8085,3.5317,0;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;14.0401,4.5588,0;

Duplicates CHEMBL5191715_p7;CHEMBL5193068_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p7.sdf

Formula	C₃₀H₃₀F₃N₆O₂
MW	563.61
InChIKey	YIQCWOGLRHLGOB-BBOJMQLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	6.8403
PSA	83.62
MR	159.541
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.13439
PM7_Total_Energy_ev	-7185.47688
PM7_Electronic_Energy_ev	-65557.25019
PM7_Dipole_Debye	22.66203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.556
PM7_LUMO_Energy_ev	-4.086
PM7_COSMO_Area_square_ang	550.67
PM7_COSMO_Volue_cubic_ang	653.29
PM7_Electron_Affinity_ev	4.086
PM7_Ionization_Energy_ev	10.556
PM7_Energy_Gap_ev	6.47
PM7_Global_Hardness_ev	3.235
PM7_Global_Softness_ev	0.3091190108191654
PM7_Chemical_Potential_ev	-7.321
PM7_Electronigativity_ev	7.321
PM7_Back_Donation_Energy_ev	-0.80875
PM7_Electrophilicity_ev	8.283932148377126
OPENEYE_Name	3-[(~{E})-(4-methoxy-3-quinolyl)azo]-~{N}-[4-[(4-methylpiperazin-1-ium-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)C[NH+]5CCN(CC5)C)OC
Canonical_SMILES	COc1c(/N=N/c2cccc(c2)C(=O)Nc2ccc(c(c2)C(F)(F)F)C[NH+]2CCN(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)/p+1/fC30H30F3N6O2/h35,39H/q+1
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)/p+1/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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;15.6862,3.0434,0;16.0028,4.7491,0;14.6979,3.2269,0;15.0145,4.9325,0;17.3169,3.623,0;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;16.3337,3.8055,0;14.3573,4.1723,0;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;16.1174,2.7903,0;15.5114,2.575,0;16.0077,5.2491,0;16.4961,4.8306,0;14.6944,2.7269,0;14.2051,3.1426,0;14.5848,5.1881,0;15.1907,5.4005,0;17.4082,4.1146,0;17.2257,3.1314,0;17.8085,3.5317,0;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;14.0401,4.5588,0;
Duplicates	CHEMBL5191715_p7;CHEMBL5193068_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191715_p7.sdf