CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186111_m2_t0 (2527941)

Formula C₂₆H₁₅F₅N₃

MW 464.42

InChIKey JTCREANLJBHBLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.14

logP 6.8628

PSA 14.27

MR 119.672

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.09828

PM7_Total_Energy_ev -6273.81096

PM7_Electronic_Energy_ev -50043.3412

PM7_Dipole_Debye 12.32293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.462

PM7_LUMO_Energy_ev -4.529

PM7_COSMO_Area_square_ang 415.61

PM7_COSMO_Volue_cubic_ang 491.27

PM7_Electron_Affinity_ev 4.529

PM7_Ionization_Energy_ev 11.462

PM7_Energy_Gap_ev 6.933

PM7_Global_Hardness_ev 3.4665

PM7_Global_Softness_ev 0.28847540747151307

PM7_Chemical_Potential_ev -7.9955

PM7_Electronigativity_ev 7.9955

PM7_Back_Donation_Energy_ev -0.866625

PM7_Electrophilicity_ev 9.220830845232944

OPENEYE_Name 16-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-phenyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene

SMILES c1ccc(cc1)[n+]2cc3c4c(c5ccccc5n4Cc6c(c(c(c(c6F)F)F)F)F)ccn3c2

Canonical_SMILES Fc1c(Cn2c3ccccc3c3c2c2cn(cn2cc3)c2ccccc2)c(F)c(c(c1F)F)F

InChI 1/C26H15F5N3/c27-21-18(22(28)24(30)25(31)23(21)29)12-34-19-9-5-4-8-16(19)17-10-11-32-14-33(13-20(32)26(17)34)15-6-2-1-3-7-15/h1-11,13-14H,12H2/q+1

InChI_3D 1S/C26H15F5N3/c27-21-18(22(28)24(30)25(31)23(21)29)12-34-19-9-5-4-8-16(19)17-10-11-32-14-33(13-20(32)26(17)34)15-6-2-1-3-7-15/h1-11,13-14H,12H2

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,24,25,26,10,11,16,12,13,14,15,22,17,18,19,20,21,23,30,31,32,33,34,27,29,28/E:(2,3)(6,7)(21,22)(23,24)(27,28)(29,30)/CRV:33+1/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+FFFFFHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;s12;;d7s12;d8s9;d14;s14;s17;d18;d19s20;d10;d13s22;s13;d24;s14;s11s22s25;s15s23s26;s10d11s16;s17;s18;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s26;/rC:;1.8736,8.6067,0;2.7872,8.2,0;-.8675,.4975,0;.8675,.4975,0;1.0646,8.019,0;2.8917,7.2055,0;-.8675,1.5027,0;.8675,1.5027,0;.809,3.5982,0;-.809,3.5982,0;1.1691,7.0244,0;.5,6.2813,0;3.4644,4.2849,0;2.0827,6.6177,0;0,2.0104,0;4.4146,4.5967,0;3.2537,3.3073,0;5.1616,3.9241,0;4.0007,2.6347,0;4.9585,2.9397,0;.5,4.5492,0;1,5.4153,0;-.5,6.2813,0;-1,5.4153,0;2.7213,4.954,0;-.5,4.5492,0;1.9781,5.6232,0;0,3.0104,0;4.6211,5.5752,0;2.3022,2.9997,0;6.1118,4.2359,0;3.7899,1.6572,0;5.7016,2.2706,0;0,-.5,0;1.8214,9.104,0;3.1917,8.4939,0;-1.3001,.2469,0;1.3001,.2469,0;.6078,8.2223,0;3.3485,7.0021,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2845,3.4437,0;-1.2845,3.4437,0;-.75,6.7143,0;-1.5,5.4153,0;2.3867,4.5825,0;3.0559,5.3256,0;

Duplicates CHEMBL5186111_m2_t0;CHEMBL5186111_m2_t1;CHEMBL5222020_t0;CHEMBL5222020_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186111_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186111_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186111_m2_t0.sdf

Formula	C₂₆H₁₅F₅N₃
MW	464.42
InChIKey	JTCREANLJBHBLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.14
logP	6.8628
PSA	14.27
MR	119.672
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.09828
PM7_Total_Energy_ev	-6273.81096
PM7_Electronic_Energy_ev	-50043.3412
PM7_Dipole_Debye	12.32293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.462
PM7_LUMO_Energy_ev	-4.529
PM7_COSMO_Area_square_ang	415.61
PM7_COSMO_Volue_cubic_ang	491.27
PM7_Electron_Affinity_ev	4.529
PM7_Ionization_Energy_ev	11.462
PM7_Energy_Gap_ev	6.933
PM7_Global_Hardness_ev	3.4665
PM7_Global_Softness_ev	0.28847540747151307
PM7_Chemical_Potential_ev	-7.9955
PM7_Electronigativity_ev	7.9955
PM7_Back_Donation_Energy_ev	-0.866625
PM7_Electrophilicity_ev	9.220830845232944
OPENEYE_Name	16-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-phenyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILES	c1ccc(cc1)[n+]2cc3c4c(c5ccccc5n4Cc6c(c(c(c(c6F)F)F)F)F)ccn3c2
Canonical_SMILES	Fc1c(Cn2c3ccccc3c3c2c2cn(cn2cc3)c2ccccc2)c(F)c(c(c1F)F)F
InChI	1/C26H15F5N3/c27-21-18(22(28)24(30)25(31)23(21)29)12-34-19-9-5-4-8-16(19)17-10-11-32-14-33(13-20(32)26(17)34)15-6-2-1-3-7-15/h1-11,13-14H,12H2/q+1
InChI_3D	1S/C26H15F5N3/c27-21-18(22(28)24(30)25(31)23(21)29)12-34-19-9-5-4-8-16(19)17-10-11-32-14-33(13-20(32)26(17)34)15-6-2-1-3-7-15/h1-11,13-14H,12H2
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,24,25,26,10,11,16,12,13,14,15,22,17,18,19,20,21,23,30,31,32,33,34,27,29,28/E:(2,3)(6,7)(21,22)(23,24)(27,28)(29,30)/CRV:33+1/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+FFFFFHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;s12;;d7s12;d8s9;d14;s14;s17;d18;d19s20;d10;d13s22;s13;d24;s14;s11s22s25;s15s23s26;s10d11s16;s17;s18;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s26;/rC:;1.8736,8.6067,0;2.7872,8.2,0;-.8675,.4975,0;.8675,.4975,0;1.0646,8.019,0;2.8917,7.2055,0;-.8675,1.5027,0;.8675,1.5027,0;.809,3.5982,0;-.809,3.5982,0;1.1691,7.0244,0;.5,6.2813,0;3.4644,4.2849,0;2.0827,6.6177,0;0,2.0104,0;4.4146,4.5967,0;3.2537,3.3073,0;5.1616,3.9241,0;4.0007,2.6347,0;4.9585,2.9397,0;.5,4.5492,0;1,5.4153,0;-.5,6.2813,0;-1,5.4153,0;2.7213,4.954,0;-.5,4.5492,0;1.9781,5.6232,0;0,3.0104,0;4.6211,5.5752,0;2.3022,2.9997,0;6.1118,4.2359,0;3.7899,1.6572,0;5.7016,2.2706,0;0,-.5,0;1.8214,9.104,0;3.1917,8.4939,0;-1.3001,.2469,0;1.3001,.2469,0;.6078,8.2223,0;3.3485,7.0021,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2845,3.4437,0;-1.2845,3.4437,0;-.75,6.7143,0;-1.5,5.4153,0;2.3867,4.5825,0;3.0559,5.3256,0;
Duplicates	CHEMBL5186111_m2_t0;CHEMBL5186111_m2_t1;CHEMBL5222020_t0;CHEMBL5222020_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186111_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186111_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186111_m2_t0.sdf