CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198195_p7 (2541114)

Formula C₂₆H₂₄F₃N₆O₂

MW 509.51

InChIKey OVZWKTHCSUCNEA-DNDGNXCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.6

logP 5.0288

PSA 102.58

MR 138.752

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.46965

PM7_Total_Energy_ev -6613.78565

PM7_Electronic_Energy_ev -52256.37881

PM7_Dipole_Debye 35.75459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.674

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 501.34

PM7_COSMO_Volue_cubic_ang 574.23

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 11.674

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -7.8445

PM7_Electronigativity_ev 7.8445

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 8.034492786264526

OPENEYE_Name [4-[(4-aminophenyl)methyl]piperazin-4-ium-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)N)C(F)(F)F

Canonical_SMILES Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C26H23F3N6O2/c27-26(28,29)20-6-3-18(4-7-20)23-32-24(37-33-23)22-10-5-19(15-31-22)25(36)35-13-11-34(12-14-35)16-17-1-8-21(30)9-2-17/h1-10,15H,11-14,16,30H2/p+1/fC26H24F3N6O2/h34H/q+1

InChI_3D 1S/C26H23F3N6O2/c27-26(28,29)20-6-3-18(4-7-20)23-32-24(37-33-23)22-10-5-19(15-31-22)25(36)35-13-11-34(12-14-35)16-17-1-8-21(30)9-2-17/h1-10,15H,11-14,16,30H2/p+1

AuxInfo 1/1/N:6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,25,14,12,13,15,16,17,18,19,20,26,35,36,37,32,27,28,29,31,30,33,34/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(27,28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s25;s16;d20;s19s29;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s32;s31;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-4.0477,5.9488,0;6.6169,5.5957,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.5886,2.7664,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;6.9585,6.5356,0;2.3803,-1.3797,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.0585,2.5956,0;5.1187,2.9372,0;6.6369,6.9184,0;7.4508,6.6226,0;5.483,1.0331,0;

Duplicates CHEMBL5198195_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p7.sdf

Formula	C₂₆H₂₄F₃N₆O₂
MW	509.51
InChIKey	OVZWKTHCSUCNEA-DNDGNXCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.6
logP	5.0288
PSA	102.58
MR	138.752
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.46965
PM7_Total_Energy_ev	-6613.78565
PM7_Electronic_Energy_ev	-52256.37881
PM7_Dipole_Debye	35.75459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.674
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	501.34
PM7_COSMO_Volue_cubic_ang	574.23
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	11.674
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-7.8445
PM7_Electronigativity_ev	7.8445
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	8.034492786264526
OPENEYE_Name	[4-[(4-aminophenyl)methyl]piperazin-4-ium-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)N)C(F)(F)F
Canonical_SMILES	Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C26H23F3N6O2/c27-26(28,29)20-6-3-18(4-7-20)23-32-24(37-33-23)22-10-5-19(15-31-22)25(36)35-13-11-34(12-14-35)16-17-1-8-21(30)9-2-17/h1-10,15H,11-14,16,30H2/p+1/fC26H24F3N6O2/h34H/q+1
InChI_3D	1S/C26H23F3N6O2/c27-26(28,29)20-6-3-18(4-7-20)23-32-24(37-33-23)22-10-5-19(15-31-22)25(36)35-13-11-34(12-14-35)16-17-1-8-21(30)9-2-17/h1-10,15H,11-14,16,30H2/p+1
AuxInfo	1/1/N:6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,25,14,12,13,15,16,17,18,19,20,26,35,36,37,32,27,28,29,31,30,33,34/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(27,28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s25;s16;d20;s19s29;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s32;s31;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9302,3.7062,0;-4.0477,5.9488,0;6.6169,5.5957,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.5886,2.7664,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;6.9585,6.5356,0;2.3803,-1.3797,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.0585,2.5956,0;5.1187,2.9372,0;6.6369,6.9184,0;7.4508,6.6226,0;5.483,1.0331,0;
Duplicates	CHEMBL5198195_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p7.sdf