CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191928_p7 (2534278)

Formula C₂₈H₂₅F₃N₅O₄

MW 552.54

InChIKey KOYYFYFMYOLBDG-HLFGESAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

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 4.19

logP 4.7907

PSA 102.86

MR 145.846

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.17524

PM7_Total_Energy_ev -7277.16311

PM7_Electronic_Energy_ev -58690.75523

PM7_Dipole_Debye 30.23406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.687

PM7_LUMO_Energy_ev -4.226

PM7_COSMO_Area_square_ang 539.69

PM7_COSMO_Volue_cubic_ang 622.86

PM7_Electron_Affinity_ev 4.226

PM7_Ionization_Energy_ev 11.687

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -7.9565

PM7_Electronigativity_ev 7.9565

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 8.484907150516017

OPENEYE_Name [4-[[4-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carbonyl]piperazin-1-ium-1-yl]methyl]phenyl] acetate

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

Canonical_SMILES CC(=O)Oc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C28H24F3N5O4/c1-18(37)39-23-9-2-19(3-10-23)17-35-12-14-36(15-13-35)27(38)21-6-11-24(32-16-21)26-33-25(34-40-26)20-4-7-22(8-5-20)28(29,30)31/h2-11,16H,12-15,17H2,1H3/p+1/fC28H25F3N5O4/h35H/q+1

InChI_3D 1S/C28H24F3N5O4/c1-18(37)39-23-9-2-19(3-10-23)17-35-12-14-36(15-13-35)27(38)21-6-11-24(32-16-21)26-33-25(34-40-26)20-4-7-22(8-5-20)28(29,30)31/h2-11,16H,12-15,17H2,1H3/p+1

AuxInfo 1/1/N:26,6,7,1,2,3,4,5,8,9,10,24,25,22,23,11,27,21,14,12,13,15,16,17,18,19,20,28,38,39,40,29,30,31,33,32,35,34,37,36/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(29,30,31)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;;s22;s23;s21;s14;s15;s11d17;s18d19;d18;s20s22s23;s24s25s27;d20;d21;s19s31;s16s21;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s33;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;6.9165,4.6275,0;5.2859,5.2201,0;7.2599,5.5722,0;5.6292,6.1649,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9313,4.4562,0;-4.0477,5.9488,0;6.618,6.3457,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;1.7328,-.0038,0;7.9443,7.4597,0;3.2483,1.869,0;4.1135,.3654,0;4.1195,2.3703,0;4.9847,.8667,0;8.2858,8.3995,0;5.5897,3.5164,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2496,.869,0;4.992,1.8716,0;1.7313,-1.0038,0;8.5874,6.6939,0;-2.6464,1.5878,0;6.9595,7.2856,0;-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;7.2376,4.2441,0;4.7937,5.1323,0;7.7525,5.6578,0;5.3065,6.5468,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7559,1.782,0;3.0775,2.339,0;4.434,-.0184,0;3.7909,-.0166,0;3.7979,2.7532,0;4.4399,2.7541,0;5.4775,.9509,0;5.1541,.3963,0;8.7558,8.2287,0;7.8159,8.5703,0;8.4566,8.8695,0;5.1198,3.6872,0;6.0596,3.3456,0;5.4841,1.7831,0;

Duplicates CHEMBL5191928_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191928_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191928_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191928_p7.sdf

Formula	C₂₈H₂₅F₃N₅O₄
MW	552.54
InChIKey	KOYYFYFMYOLBDG-HLFGESAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
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	4.19
logP	4.7907
PSA	102.86
MR	145.846
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.17524
PM7_Total_Energy_ev	-7277.16311
PM7_Electronic_Energy_ev	-58690.75523
PM7_Dipole_Debye	30.23406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.687
PM7_LUMO_Energy_ev	-4.226
PM7_COSMO_Area_square_ang	539.69
PM7_COSMO_Volue_cubic_ang	622.86
PM7_Electron_Affinity_ev	4.226
PM7_Ionization_Energy_ev	11.687
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-7.9565
PM7_Electronigativity_ev	7.9565
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	8.484907150516017
OPENEYE_Name	[4-[[4-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carbonyl]piperazin-1-ium-1-yl]methyl]phenyl] acetate
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OC(=O)C)C(F)(F)F
Canonical_SMILES	CC(=O)Oc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C28H24F3N5O4/c1-18(37)39-23-9-2-19(3-10-23)17-35-12-14-36(15-13-35)27(38)21-6-11-24(32-16-21)26-33-25(34-40-26)20-4-7-22(8-5-20)28(29,30)31/h2-11,16H,12-15,17H2,1H3/p+1/fC28H25F3N5O4/h35H/q+1
InChI_3D	1S/C28H24F3N5O4/c1-18(37)39-23-9-2-19(3-10-23)17-35-12-14-36(15-13-35)27(38)21-6-11-24(32-16-21)26-33-25(34-40-26)20-4-7-22(8-5-20)28(29,30)31/h2-11,16H,12-15,17H2,1H3/p+1
AuxInfo	1/1/N:26,6,7,1,2,3,4,5,8,9,10,24,25,22,23,11,27,21,14,12,13,15,16,17,18,19,20,28,38,39,40,29,30,31,33,32,35,34,37,36/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(29,30,31)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;;s22;s23;s21;s14;s15;s11d17;s18d19;d18;s20s22s23;s24s25s27;d20;d21;s19s31;s16s21;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s33;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;6.9165,4.6275,0;5.2859,5.2201,0;7.2599,5.5722,0;5.6292,6.1649,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;5.9313,4.4562,0;-4.0477,5.9488,0;6.618,6.3457,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;1.7328,-.0038,0;7.9443,7.4597,0;3.2483,1.869,0;4.1135,.3654,0;4.1195,2.3703,0;4.9847,.8667,0;8.2858,8.3995,0;5.5897,3.5164,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2496,.869,0;4.992,1.8716,0;1.7313,-1.0038,0;8.5874,6.6939,0;-2.6464,1.5878,0;6.9595,7.2856,0;-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;7.2376,4.2441,0;4.7937,5.1323,0;7.7525,5.6578,0;5.3065,6.5468,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7559,1.782,0;3.0775,2.339,0;4.434,-.0184,0;3.7909,-.0166,0;3.7979,2.7532,0;4.4399,2.7541,0;5.4775,.9509,0;5.1541,.3963,0;8.7558,8.2287,0;7.8159,8.5703,0;8.4566,8.8695,0;5.1198,3.6872,0;6.0596,3.3456,0;5.4841,1.7831,0;
Duplicates	CHEMBL5191928_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191928_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191928_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191928_p7.sdf