CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189465_p7 (2531540)

Formula C₂₈H₂₇F₃N₅O₄

MW 554.55

InChIKey FAMNPWQUSIAASY-UXCWEVGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.7963

PSA 95.02

MR 147.327

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.77895

PM7_Total_Energy_ev -7303.4001

PM7_Electronic_Energy_ev -58906.75395

PM7_Dipole_Debye 15.83132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.448

PM7_LUMO_Energy_ev -4.18

PM7_COSMO_Area_square_ang 549.54

PM7_COSMO_Volue_cubic_ang 623.13

PM7_Electron_Affinity_ev 4.18

PM7_Ionization_Energy_ev 10.448

PM7_Energy_Gap_ev 6.268

PM7_Global_Hardness_ev 3.134

PM7_Global_Softness_ev 0.3190810465858328

PM7_Chemical_Potential_ev -7.314

PM7_Electronigativity_ev 7.314

PM7_Back_Donation_Energy_ev -0.7835

PM7_Electrophilicity_ev 8.534555839183152

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

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

Canonical_SMILES COc1ccc(cc1)c1noc(n1)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C28H26F3N5O4/c1-38-22-9-4-20(5-10-22)25-33-26(40-34-25)24-11-6-21(16-32-24)27(37)36-14-12-35(13-15-36)17-19-2-7-23(8-3-19)39-18-28(29,30)31/h2-11,16H,12-15,17-18H2,1H3/p+1/fC28H27F3N5O4/h35H/q+1

InChI_3D 1S/C28H26F3N5O4/c1-38-22-9-4-20(5-10-22)25-33-26(40-34-25)24-11-6-21(16-32-24)27(37)36-14-12-35(13-15-36)17-19-2-7-23(8-3-19)39-18-28(29,30)31/h2-11,16H,12-15,17-18H2,1H3/p+1

AuxInfo 1/1/N:25,4,5,1,2,3,8,9,6,7,10,23,24,21,22,11,26,27,14,12,13,15,16,17,18,19,20,28,38,39,40,29,30,31,33,32,34,36,37,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(29,30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d4;s5;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s17;s13;;;s21;s22;;s14;;s27;s11d17;s18d19;d18;s20s21s22;s23s24s26;d20;s19s31;s15s25;s16s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;5.2848,4.4701,0;6.9154,3.8775,0;-4.6326,5.1314,0;-3.0485,5.8392,0;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;-5.4503,6.9651,0;5.5886,2.7664,0;6.3153,7.3013,0;5.6722,8.067,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;-4.4556,6.8618,0;6.9585,6.5356,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;-5.1301,5.1815,0;-2.754,6.2432,0;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;-5.5019,6.4677,0;-5.3987,7.4624,0;-5.9476,7.0167,0;6.0585,2.5956,0;5.1187,2.9372,0;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;

Duplicates CHEMBL5189465_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p7.sdf

Formula	C₂₈H₂₇F₃N₅O₄
MW	554.55
InChIKey	FAMNPWQUSIAASY-UXCWEVGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.7963
PSA	95.02
MR	147.327
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.77895
PM7_Total_Energy_ev	-7303.4001
PM7_Electronic_Energy_ev	-58906.75395
PM7_Dipole_Debye	15.83132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.448
PM7_LUMO_Energy_ev	-4.18
PM7_COSMO_Area_square_ang	549.54
PM7_COSMO_Volue_cubic_ang	623.13
PM7_Electron_Affinity_ev	4.18
PM7_Ionization_Energy_ev	10.448
PM7_Energy_Gap_ev	6.268
PM7_Global_Hardness_ev	3.134
PM7_Global_Softness_ev	0.3190810465858328
PM7_Chemical_Potential_ev	-7.314
PM7_Electronigativity_ev	7.314
PM7_Back_Donation_Energy_ev	-0.7835
PM7_Electrophilicity_ev	8.534555839183152
OPENEYE_Name	[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)OCC(F)(F)F)OC
Canonical_SMILES	COc1ccc(cc1)c1noc(n1)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C28H26F3N5O4/c1-38-22-9-4-20(5-10-22)25-33-26(40-34-25)24-11-6-21(16-32-24)27(37)36-14-12-35(13-15-36)17-19-2-7-23(8-3-19)39-18-28(29,30)31/h2-11,16H,12-15,17-18H2,1H3/p+1/fC28H27F3N5O4/h35H/q+1
InChI_3D	1S/C28H26F3N5O4/c1-38-22-9-4-20(5-10-22)25-33-26(40-34-25)24-11-6-21(16-32-24)27(37)36-14-12-35(13-15-36)17-19-2-7-23(8-3-19)39-18-28(29,30)31/h2-11,16H,12-15,17-18H2,1H3/p+1
AuxInfo	1/1/N:25,4,5,1,2,3,8,9,6,7,10,23,24,21,22,11,26,27,14,12,13,15,16,17,18,19,20,28,38,39,40,29,30,31,33,32,34,36,37,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(29,30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d4;s5;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s17;s13;;;s21;s22;;s14;;s27;s11d17;s18d19;d18;s20s21s22;s23s24s26;d20;s19s31;s15s25;s16s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;5.2848,4.4701,0;6.9154,3.8775,0;-4.6326,5.1314,0;-3.0485,5.8392,0;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;-5.4503,6.9651,0;5.5886,2.7664,0;6.3153,7.3013,0;5.6722,8.067,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;-4.4556,6.8618,0;6.9585,6.5356,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;-5.1301,5.1815,0;-2.754,6.2432,0;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;-5.5019,6.4677,0;-5.3987,7.4624,0;-5.9476,7.0167,0;6.0585,2.5956,0;5.1187,2.9372,0;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;
Duplicates	CHEMBL5189465_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p7.sdf