CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189744_p7 (2531862)

Formula C₂₉H₂₈F₃N₆O

MW 533.58

InChIKey YNMSIILTLJXZKS-GDJYMCJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 6.8317

PSA 74.39

MR 153.049

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.48081

PM7_Total_Energy_ev -6740.75384

PM7_Electronic_Energy_ev -58313.3623

PM7_Dipole_Debye 22.00397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.632

PM7_LUMO_Energy_ev -4.111

PM7_COSMO_Area_square_ang 532.09

PM7_COSMO_Volue_cubic_ang 613.35

PM7_Electron_Affinity_ev 4.111

PM7_Ionization_Energy_ev 10.632

PM7_Energy_Gap_ev 6.521

PM7_Global_Hardness_ev 3.2605

PM7_Global_Softness_ev 0.30670142616163165

PM7_Chemical_Potential_ev -7.3715

PM7_Electronigativity_ev 7.3715

PM7_Back_Donation_Energy_ev -0.815125

PM7_Electrophilicity_ev 8.332926276644686

OPENEYE_Name ~{N}-[4-[(4-methylpiperazin-1-ium-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)C[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](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)/p+1/fC29H28F3N6O/h34,38H/q+1

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)/p+1/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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;2.6039,-.5053,0;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;8.6892,-.043,0;15.6862,3.0434,0;16.0028,4.7491,0;14.6979,3.2268,0;15.0145,4.9325,0;17.3169,3.623,0;12.8356,3.308,0;10.4614,3.9523,0;2.6125,1.5125,0;5.2125,-.017,0;4.3437,-.5122,0;16.3337,3.8054,0;14.3573,4.1723,0;8.6962,.957,0;9.5516,-.5491,0;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;2.6011,-1.0053,0;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;12.5886,3.7428,0;13.0825,2.8733,0;8.265,1.2101,0;14.0401,4.5588,0;

Duplicates CHEMBL5189744_p7;CHEMBL5200720_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p7.sdf

Formula	C₂₉H₂₈F₃N₆O
MW	533.58
InChIKey	YNMSIILTLJXZKS-GDJYMCJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	6.8317
PSA	74.39
MR	153.049
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.48081
PM7_Total_Energy_ev	-6740.75384
PM7_Electronic_Energy_ev	-58313.3623
PM7_Dipole_Debye	22.00397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.632
PM7_LUMO_Energy_ev	-4.111
PM7_COSMO_Area_square_ang	532.09
PM7_COSMO_Volue_cubic_ang	613.35
PM7_Electron_Affinity_ev	4.111
PM7_Ionization_Energy_ev	10.632
PM7_Energy_Gap_ev	6.521
PM7_Global_Hardness_ev	3.2605
PM7_Global_Softness_ev	0.30670142616163165
PM7_Chemical_Potential_ev	-7.3715
PM7_Electronigativity_ev	7.3715
PM7_Back_Donation_Energy_ev	-0.815125
PM7_Electrophilicity_ev	8.332926276644686
OPENEYE_Name	~{N}-[4-[(4-methylpiperazin-1-ium-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)C[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC29H28F3N6O/h34,38H/q+1
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)/p+1/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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;2.6039,-.5053,0;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;8.6892,-.043,0;15.6862,3.0434,0;16.0028,4.7491,0;14.6979,3.2268,0;15.0145,4.9325,0;17.3169,3.623,0;12.8356,3.308,0;10.4614,3.9523,0;2.6125,1.5125,0;5.2125,-.017,0;4.3437,-.5122,0;16.3337,3.8054,0;14.3573,4.1723,0;8.6962,.957,0;9.5516,-.5491,0;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;2.6011,-1.0053,0;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;12.5886,3.7428,0;13.0825,2.8733,0;8.265,1.2101,0;14.0401,4.5588,0;
Duplicates	CHEMBL5189744_p7;CHEMBL5200720_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189744_p7.sdf