CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189947_p7 (2532090)

Formula C₂₇H₂₃F₆N₆O₃

MW 593.52

InChIKey YSDCPMVSCPGUAD-NASNEFLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.33

logP 5.2015

PSA 98.68

MR 143.632

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.83957

PM7_Total_Energy_ev -8414.84242

PM7_Electronic_Energy_ev -64352.73284

PM7_Dipole_Debye 17.04987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.129

PM7_LUMO_Energy_ev -4.106

PM7_COSMO_Area_square_ang 559.88

PM7_COSMO_Volue_cubic_ang 632.69

PM7_Electron_Affinity_ev 4.106

PM7_Ionization_Energy_ev 12.129

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -8.1175

PM7_Electronigativity_ev 8.1175

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 8.213113081141717

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

SMILES c1cc(ccc1c2nc(no2)c3cnc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(c1ncc(nc1)c1noc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C27H22F6N6O3/c28-26(29,30)16-41-20-7-1-17(2-8-20)15-38-9-11-39(12-10-38)25(40)22-14-34-21(13-35-22)23-36-24(42-37-23)18-3-5-19(6-4-18)27(31,32)33/h1-8,13-14H,9-12,15-16H2/p+1/fC27H23F6N6O3/h38H/q+1

InChI_3D 1S/C27H22F6N6O3/c28-26(29,30)16-41-20-7-1-17(2-8-20)15-38-9-11-39(12-10-38)25(40)22-14-34-21(13-35-22)23-36-24(42-37-23)18-3-5-19(6-4-18)27(31,32)33/h1-8,13-14H,9-12,15-16H2/p+1

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,22,23,20,21,9,10,24,25,12,11,13,14,15,16,17,18,19,27,26,40,41,42,37,38,39,28,29,30,31,33,32,34,36,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(28,29,30)(31,32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s5d6;s3d4;s7d8;d9;s10;s15;s11;s16;;;s20;s21;s12;;s13;s25;d10s15;s9d16;s17d18;d17;s19s20s21;s22s23s24;d19;s18s31;s14s25;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s33;/rC:-1.757,-3.4257,0;-3.3441,-2.7247,0;-2.163,-4.3452,0;-3.7502,-3.6443,0;-.1392,6.4455,0;1.191,7.5595,0;-.7846,7.2162,0;.5456,8.3302,0;0,1.0051,0;1.7348,0,0;-2.3495,-2.6201,0;.8453,6.6211,0;-3.1617,-4.4591,0;-.4454,8.1624,0;;1.7348,1.0051,0;-.8653,-.5012,0;-1.9455,-1.7053,0;2.6023,1.5026,0;1.7392,3.0027,0;3.474,2.9977,0;1.7421,4.0078,0;3.4769,4.0028,0;1.4874,5.8544,0;-2.0725,8.7564,0;-3.5657,-5.3739,0;-3.0574,8.5837,0;.8674,-.4976,0;.8674,1.5126,0;-.9674,-1.4975,0;-1.7804,-.094,0;2.6052,2.5026,0;2.611,4.5128,0;3.4668,1.0001,0;-2.4509,-.842,0;-1.0875,8.9291,0;-2.6509,-5.7779,0;-4.4805,-4.9699,0;-3.9697,-6.2887,0;-2.8847,7.5987,0;-3.2301,9.5686,0;-4.0424,8.411,0;-1.2599,-3.3712,0;-3.6386,-2.3207,0;-1.8668,-4.7479,0;-4.2474,-3.6965,0;-.3099,5.9756,0;1.6836,7.6451,0;-1.2768,7.1284,0;.7185,8.7993,0;-.4337,1.2538,0;2.1675,-.2506,0;1.5677,2.533,0;1.247,3.0905,0;3.9667,3.0826,0;3.6428,2.527,0;1.2496,3.9214,0;1.5706,4.4775,0;3.6511,4.4715,0;3.9689,3.9136,0;1.8707,6.1755,0;1.104,5.5334,0;-2.1588,9.2489,0;-1.9861,8.2639,0;2.9342,4.8943,0;

Duplicates CHEMBL5189947_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189947_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189947_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189947_p7.sdf

Formula	C₂₇H₂₃F₆N₆O₃
MW	593.52
InChIKey	YSDCPMVSCPGUAD-NASNEFLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.33
logP	5.2015
PSA	98.68
MR	143.632
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.83957
PM7_Total_Energy_ev	-8414.84242
PM7_Electronic_Energy_ev	-64352.73284
PM7_Dipole_Debye	17.04987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.129
PM7_LUMO_Energy_ev	-4.106
PM7_COSMO_Area_square_ang	559.88
PM7_COSMO_Volue_cubic_ang	632.69
PM7_Electron_Affinity_ev	4.106
PM7_Ionization_Energy_ev	12.129
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-8.1175
PM7_Electronigativity_ev	8.1175
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	8.213113081141717
OPENEYE_Name	[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]-[5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]methanone
SMILES	c1cc(ccc1c2nc(no2)c3cnc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(c1ncc(nc1)c1noc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C27H22F6N6O3/c28-26(29,30)16-41-20-7-1-17(2-8-20)15-38-9-11-39(12-10-38)25(40)22-14-34-21(13-35-22)23-36-24(42-37-23)18-3-5-19(6-4-18)27(31,32)33/h1-8,13-14H,9-12,15-16H2/p+1/fC27H23F6N6O3/h38H/q+1
InChI_3D	1S/C27H22F6N6O3/c28-26(29,30)16-41-20-7-1-17(2-8-20)15-38-9-11-39(12-10-38)25(40)22-14-34-21(13-35-22)23-36-24(42-37-23)18-3-5-19(6-4-18)27(31,32)33/h1-8,13-14H,9-12,15-16H2/p+1
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,22,23,20,21,9,10,24,25,12,11,13,14,15,16,17,18,19,27,26,40,41,42,37,38,39,28,29,30,31,33,32,34,36,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(28,29,30)(31,32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s5d6;s3d4;s7d8;d9;s10;s15;s11;s16;;;s20;s21;s12;;s13;s25;d10s15;s9d16;s17d18;d17;s19s20s21;s22s23s24;d19;s18s31;s14s25;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s33;/rC:-1.757,-3.4257,0;-3.3441,-2.7247,0;-2.163,-4.3452,0;-3.7502,-3.6443,0;-.1392,6.4455,0;1.191,7.5595,0;-.7846,7.2162,0;.5456,8.3302,0;0,1.0051,0;1.7348,0,0;-2.3495,-2.6201,0;.8453,6.6211,0;-3.1617,-4.4591,0;-.4454,8.1624,0;;1.7348,1.0051,0;-.8653,-.5012,0;-1.9455,-1.7053,0;2.6023,1.5026,0;1.7392,3.0027,0;3.474,2.9977,0;1.7421,4.0078,0;3.4769,4.0028,0;1.4874,5.8544,0;-2.0725,8.7564,0;-3.5657,-5.3739,0;-3.0574,8.5837,0;.8674,-.4976,0;.8674,1.5126,0;-.9674,-1.4975,0;-1.7804,-.094,0;2.6052,2.5026,0;2.611,4.5128,0;3.4668,1.0001,0;-2.4509,-.842,0;-1.0875,8.9291,0;-2.6509,-5.7779,0;-4.4805,-4.9699,0;-3.9697,-6.2887,0;-2.8847,7.5987,0;-3.2301,9.5686,0;-4.0424,8.411,0;-1.2599,-3.3712,0;-3.6386,-2.3207,0;-1.8668,-4.7479,0;-4.2474,-3.6965,0;-.3099,5.9756,0;1.6836,7.6451,0;-1.2768,7.1284,0;.7185,8.7993,0;-.4337,1.2538,0;2.1675,-.2506,0;1.5677,2.533,0;1.247,3.0905,0;3.9667,3.0826,0;3.6428,2.527,0;1.2496,3.9214,0;1.5706,4.4775,0;3.6511,4.4715,0;3.9689,3.9136,0;1.8707,6.1755,0;1.104,5.5334,0;-2.1588,9.2489,0;-1.9861,8.2639,0;2.9342,4.8943,0;
Duplicates	CHEMBL5189947_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189947_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189947_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189947_p7.sdf