CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192804_p7 (2535241)

Formula C₃₅H₃₄F₃N₂O₂

MW 571.67

InChIKey WXWOWSAOTQTYGJ-UILUQXNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.04

logP 6.4835

PSA 46.79

MR 161.847

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.37165

PM7_Total_Energy_ev -7110.55721

PM7_Electronic_Energy_ev -70887.19572

PM7_Dipole_Debye 20.03096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.014

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 542.28

PM7_COSMO_Volue_cubic_ang 677.91

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 11.014

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -7.352

PM7_Electronigativity_ev 7.352

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 7.380107045330421

OPENEYE_Name [(3~{S},4~{R})-3-hydroxy-4-[2-methoxy-6-[4-(trifluoromethyl)phenyl]-3-pyridyl]-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3ccc(cc3)C(F)(F)F)C(c4cccc5c4cccc5)(CC[NH+](C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)c1ccc(cc1)C(F)(F)F

InChI 1/C35H33F3N2O2/c1-40(2)23-22-34(41,30-15-9-13-24-10-7-8-14-28(24)30)32(26-11-5-4-6-12-26)29-20-21-31(39-33(29)42-3)25-16-18-27(19-17-25)35(36,37)38/h4-21,32,41H,22-23H2,1-3H3/p+1/fC35H34F3N2O2/h40H/q+1

InChI_3D 1S/C35H33F3N2O2/c1-40(2)23-22-34(41,30-15-9-13-24-10-7-8-14-28(24)30)32(26-11-5-4-6-12-26)29-20-21-31(39-33(29)42-3)25-16-18-27(19-17-25)35(36,37)38/h4-21,32,41H,22-23H2,1-3H3/p+1/t32-,34-/m1/s1

AuxInfo 1/1/N:28,29,30,1,4,5,2,3,6,7,12,13,9,8,14,10,11,15,16,17,18,31,32,19,21,22,23,20,25,24,26,33,27,34,35,40,41,42,36,37,38,39/E:(1,2)(5,6)(11,12)(16,17)(18,19)(36,37,38)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;s4;d5;s6;d10;s11;;d17;d7s9;d8s19;s10d11;d12s13;s15d16;d14s20;s17;s18s21;d25;;;;;s31;s22s25;s24s31s33;s23;d26s27;s28s29s32;s34;s27s30;s35;s35;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s38;s37;/rC:4.2667,2.8742,0;3.8696,-5.0038,0;4.3714,-4.1322,0;4.768,2.0088,0;3.2667,2.8785,0;.8593,-3.2681,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;-2.5981,1.4951,0;-1.735,3.0002,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;-3.4701,1.9951,0;-2.6071,3.5002,0;;-.8675,.4975,0;2.3641,-4.1371,0;2.867,-3.2661,0;-1.735,2.0001,0;3.259,1.1346,0;-3.479,3.0002,0;2.3699,-2.3952,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3442,-1.5194,0;6.7083,-2.886,0;2.5995,1.4976,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;-4.3465,3.4976,0;0,2.0104,0;5.843,-2.3847,0;3.7483,-.0157,0;1.735,2.0001,0;-4.844,2.6301,0;-3.8491,4.3651,0;-5.214,3.9951,0;4.5173,3.3068,0;4.1195,-5.4368,0;4.8714,-4.133,0;5.268,2.0088,0;3.0179,3.3123,0;.3593,-3.2688,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;-2.5959,.9951,0;-1.3024,3.2508,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;-3.9016,1.7425,0;-2.6071,4.0002,0;0,-.5,0;-1.3001,.2469,0;5.9116,-1.2688,0;6.7769,-1.77,0;6.5949,-1.0868,0;6.9589,-2.4533,0;6.4576,-3.3186,0;7.1409,-3.1366,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;4.363,-.9496,0;3.8617,-1.8149,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.1311,-.8123,0;4.2483,-.0164,0;5.5923,-2.8174,0;

Duplicates CHEMBL5192804_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192804_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192804_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192804_p7.sdf

Formula	C₃₅H₃₄F₃N₂O₂
MW	571.67
InChIKey	WXWOWSAOTQTYGJ-UILUQXNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.04
logP	6.4835
PSA	46.79
MR	161.847
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.37165
PM7_Total_Energy_ev	-7110.55721
PM7_Electronic_Energy_ev	-70887.19572
PM7_Dipole_Debye	20.03096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.014
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	542.28
PM7_COSMO_Volue_cubic_ang	677.91
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	11.014
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-7.352
PM7_Electronigativity_ev	7.352
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	7.380107045330421
OPENEYE_Name	[(3~{S},4~{R})-3-hydroxy-4-[2-methoxy-6-[4-(trifluoromethyl)phenyl]-3-pyridyl]-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3ccc(cc3)C(F)(F)F)C(c4cccc5c4cccc5)(CC[NH+](C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)c1ccc(cc1)C(F)(F)F
InChI	1/C35H33F3N2O2/c1-40(2)23-22-34(41,30-15-9-13-24-10-7-8-14-28(24)30)32(26-11-5-4-6-12-26)29-20-21-31(39-33(29)42-3)25-16-18-27(19-17-25)35(36,37)38/h4-21,32,41H,22-23H2,1-3H3/p+1/fC35H34F3N2O2/h40H/q+1
InChI_3D	1S/C35H33F3N2O2/c1-40(2)23-22-34(41,30-15-9-13-24-10-7-8-14-28(24)30)32(26-11-5-4-6-12-26)29-20-21-31(39-33(29)42-3)25-16-18-27(19-17-25)35(36,37)38/h4-21,32,41H,22-23H2,1-3H3/p+1/t32-,34-/m1/s1
AuxInfo	1/1/N:28,29,30,1,4,5,2,3,6,7,12,13,9,8,14,10,11,15,16,17,18,31,32,19,21,22,23,20,25,24,26,33,27,34,35,40,41,42,36,37,38,39/E:(1,2)(5,6)(11,12)(16,17)(18,19)(36,37,38)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;s4;d5;s6;d10;s11;;d17;d7s9;d8s19;s10d11;d12s13;s15d16;d14s20;s17;s18s21;d25;;;;;s31;s22s25;s24s31s33;s23;d26s27;s28s29s32;s34;s27s30;s35;s35;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s38;s37;/rC:4.2667,2.8742,0;3.8696,-5.0038,0;4.3714,-4.1322,0;4.768,2.0088,0;3.2667,2.8785,0;.8593,-3.2681,0;2.869,-5.0022,0;3.8726,-3.2591,0;1.3641,-4.137,0;-2.5981,1.4951,0;-1.735,3.0002,0;4.2641,1.139,0;2.7628,2.0087,0;1.3622,-2.3972,0;-3.4701,1.9951,0;-2.6071,3.5002,0;;-.8675,.4975,0;2.3641,-4.1371,0;2.867,-3.2661,0;-1.735,2.0001,0;3.259,1.1346,0;-3.479,3.0002,0;2.3699,-2.3952,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3442,-1.5194,0;6.7083,-2.886,0;2.5995,1.4976,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;-4.3465,3.4976,0;0,2.0104,0;5.843,-2.3847,0;3.7483,-.0157,0;1.735,2.0001,0;-4.844,2.6301,0;-3.8491,4.3651,0;-5.214,3.9951,0;4.5173,3.3068,0;4.1195,-5.4368,0;4.8714,-4.133,0;5.268,2.0088,0;3.0179,3.3123,0;.3593,-3.2688,0;2.6197,-5.4356,0;4.122,-2.8258,0;1.1147,-4.5703,0;-2.5959,.9951,0;-1.3024,3.2508,0;4.5148,.7064,0;2.2628,2.0109,0;1.1118,-1.9644,0;-3.9016,1.7425,0;-2.6071,4.0002,0;0,-.5,0;-1.3001,.2469,0;5.9116,-1.2688,0;6.7769,-1.77,0;6.5949,-1.0868,0;6.9589,-2.4533,0;6.4576,-3.3186,0;7.1409,-3.1366,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;4.363,-.9496,0;3.8617,-1.8149,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.1311,-.8123,0;4.2483,-.0164,0;5.5923,-2.8174,0;
Duplicates	CHEMBL5192804_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192804_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192804_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192804_p7.sdf