CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194399_p7 (2537011)

Formula C₃₉H₅₁ClF₃N₄O₇S

MW 812.37

InChIKey RFRWARUPZCQBCB-CZQKGDCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 24

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.95

logP 6.1295

PSA 160.39

MR 209.246

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.79065

PM7_Total_Energy_ev -10124.82472

PM7_Electronic_Energy_ev -123128.44607

PM7_Dipole_Debye 24.48877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.858

PM7_LUMO_Energy_ev -3.106

PM7_COSMO_Area_square_ang 681.07

PM7_COSMO_Volue_cubic_ang 967.22

PM7_Electron_Affinity_ev 3.106

PM7_Ionization_Energy_ev 10.858

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -6.982

PM7_Electronigativity_ev 6.982

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 6.288483488132095

OPENEYE_Name [(2~{R})-3-[2-[2-[2-[3-[[3-[[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]carbamoyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]-2-hydroxy-propyl]-diethyl-ammonium

SMILES c1cc(cc(c1)OCCOCCOCCOCC(C[NH+](CC)CC)O)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl

Canonical_SMILES CC[NH+](C[C@H](COCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)O)CC

InChI 1/C39H50ClF3N4O7S/c1-5-47(6-2)24-28(48)25-53-17-16-51-14-15-52-18-19-54-29-9-7-8-27(21-29)35(49)45-37-34(30-12-13-38(3,4)22-33(30)55-37)36(50)46-44-23-26-10-11-32(40)31(20-26)39(41,42)43/h7-11,20-21,23,28,48H,5-6,12-19,22,24-25H2,1-4H3,(H,45,49)(H,46,50)/p+1/fC39H51ClF3N4O7S/h45-47H/q+1

InChI_3D 1S/C39H50ClF3N4O7S/c1-5-47(6-2)24-28(48)25-53-17-16-51-14-15-52-18-19-54-29-9-7-8-27(21-29)35(49)45-37-34(30-12-13-38(3,4)22-33(30)55-37)36(50)46-44-23-26-10-11-32(40)31(20-26)39(41,42)43/h7-11,20-21,23,28,48H,5-6,12-19,22,24-25H2,1-4H3,(H,45,49)(H,46,50)/p+1/b44-23+/t28-/m1/s1

AuxInfo 1/1/N:26,27,24,25,28,29,1,2,4,3,5,20,22,34,33,35,36,32,31,6,7,21,17,30,37,8,9,38,13,11,12,14,15,10,18,19,16,23,39,55,51,52,53,40,41,42,43,46,44,45,49,48,50,47,54/E:(1,2)(3,4)(5,6)(41,42,43)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;s6;d4s7;s5d12;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;s23;;;s26;s27;;;s31;;s33;;s35;;s30s37;s12;w17;s16s18;s19s40;s28s29s30;d18;d19;s38;s13s31;s32s33;s34s35;s36s37;s39;s39;s39;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;s42;s46;s43;/rC:7.2871,.4989,0;6.2871,.5032,0;6.5558,-3.7868,0;7.7909,1.3687,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2896,2.2383,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.2162,-5.2788,0;7.2947,2.2428,0;6.1981,-5.4937,0;1.736,1.0058,0;3.2858,.5023,0;5.268,-2.6306,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-1.7228,.6985,0;-.605,2.6479,0;20.7931,1.0901,0;22.7959,3.0873,0;20.7945,2.0901,0;21.7959,3.0887,0;19.7959,3.0914,0;8.7959,3.1068,0;9.7959,3.1054,0;11.7959,3.1026,0;12.7959,3.1012,0;14.7959,3.0984,0;15.7959,3.097,0;17.7959,3.0942,0;18.7959,3.0928,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;20.7959,3.0901,0;4.2857,2.2344,0;2.3336,-2.0067,0;18.7973,4.0928,0;7.7959,3.1082,0;10.7959,3.104,0;13.7959,3.0998,0;16.7959,3.0956,0;5.286,-6.6913,0;3.8037,-5.3486,0;3.8735,-6.7611,0;2.6938,1.3169,0;6.5071,-6.4447,0;7.5359,.0652,0;6.0365,.0705,0;6.8898,-3.4147,0;8.2909,1.3665,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.0389,2.6709,0;5.6026,-2.259,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.215,.6107,0;-1.0742,2.475,0;-.7779,3.1171,0;-.1358,2.8208,0;20.2931,1.0908,0;21.2931,1.0894,0;20.7924,.5901,0;22.7952,2.5873,0;22.7966,3.5873,0;23.2959,3.0866,0;21.2945,2.0894,0;20.2945,2.0908,0;21.7966,3.5887,0;21.7952,2.5887,0;19.7952,2.5914,0;19.7966,3.5914,0;8.7966,3.6068,0;8.7952,2.6068,0;9.7952,2.6054,0;9.7966,3.6054,0;11.7966,3.6026,0;11.7952,2.6026,0;12.7952,2.6012,0;12.7966,3.6012,0;14.7966,3.5984,0;14.7952,2.5984,0;15.7952,2.597,0;15.7966,3.597,0;17.7966,3.5942,0;17.7952,2.5942,0;18.7952,2.5928,0;4.5358,.0694,0;4.3155,-1.1,0;19.2306,4.3422,0;20.7966,3.5901,0;

Duplicates CHEMBL5194399_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p7.sdf

Formula	C₃₉H₅₁ClF₃N₄O₇S
MW	812.37
InChIKey	RFRWARUPZCQBCB-CZQKGDCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	24
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.95
logP	6.1295
PSA	160.39
MR	209.246
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.79065
PM7_Total_Energy_ev	-10124.82472
PM7_Electronic_Energy_ev	-123128.44607
PM7_Dipole_Debye	24.48877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.858
PM7_LUMO_Energy_ev	-3.106
PM7_COSMO_Area_square_ang	681.07
PM7_COSMO_Volue_cubic_ang	967.22
PM7_Electron_Affinity_ev	3.106
PM7_Ionization_Energy_ev	10.858
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-6.982
PM7_Electronigativity_ev	6.982
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	6.288483488132095
OPENEYE_Name	[(2~{R})-3-[2-[2-[2-[3-[[3-[[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]carbamoyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]-2-hydroxy-propyl]-diethyl-ammonium
SMILES	c1cc(cc(c1)OCCOCCOCCOCC(C[NH+](CC)CC)O)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl
Canonical_SMILES	CC[NH+](C[C@H](COCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)O)CC
InChI	1/C39H50ClF3N4O7S/c1-5-47(6-2)24-28(48)25-53-17-16-51-14-15-52-18-19-54-29-9-7-8-27(21-29)35(49)45-37-34(30-12-13-38(3,4)22-33(30)55-37)36(50)46-44-23-26-10-11-32(40)31(20-26)39(41,42)43/h7-11,20-21,23,28,48H,5-6,12-19,22,24-25H2,1-4H3,(H,45,49)(H,46,50)/p+1/fC39H51ClF3N4O7S/h45-47H/q+1
InChI_3D	1S/C39H50ClF3N4O7S/c1-5-47(6-2)24-28(48)25-53-17-16-51-14-15-52-18-19-54-29-9-7-8-27(21-29)35(49)45-37-34(30-12-13-38(3,4)22-33(30)55-37)36(50)46-44-23-26-10-11-32(40)31(20-26)39(41,42)43/h7-11,20-21,23,28,48H,5-6,12-19,22,24-25H2,1-4H3,(H,45,49)(H,46,50)/p+1/b44-23+/t28-/m1/s1
AuxInfo	1/1/N:26,27,24,25,28,29,1,2,4,3,5,20,22,34,33,35,36,32,31,6,7,21,17,30,37,8,9,38,13,11,12,14,15,10,18,19,16,23,39,55,51,52,53,40,41,42,43,46,44,45,49,48,50,47,54/E:(1,2)(3,4)(5,6)(41,42,43)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;s6;d4s7;s5d12;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;s23;;;s26;s27;;;s31;;s33;;s35;;s30s37;s12;w17;s16s18;s19s40;s28s29s30;d18;d19;s38;s13s31;s32s33;s34s35;s36s37;s39;s39;s39;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;s42;s46;s43;/rC:7.2871,.4989,0;6.2871,.5032,0;6.5558,-3.7868,0;7.7909,1.3687,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2896,2.2383,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.2162,-5.2788,0;7.2947,2.2428,0;6.1981,-5.4937,0;1.736,1.0058,0;3.2858,.5023,0;5.268,-2.6306,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-1.7228,.6985,0;-.605,2.6479,0;20.7931,1.0901,0;22.7959,3.0873,0;20.7945,2.0901,0;21.7959,3.0887,0;19.7959,3.0914,0;8.7959,3.1068,0;9.7959,3.1054,0;11.7959,3.1026,0;12.7959,3.1012,0;14.7959,3.0984,0;15.7959,3.097,0;17.7959,3.0942,0;18.7959,3.0928,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;20.7959,3.0901,0;4.2857,2.2344,0;2.3336,-2.0067,0;18.7973,4.0928,0;7.7959,3.1082,0;10.7959,3.104,0;13.7959,3.0998,0;16.7959,3.0956,0;5.286,-6.6913,0;3.8037,-5.3486,0;3.8735,-6.7611,0;2.6938,1.3169,0;6.5071,-6.4447,0;7.5359,.0652,0;6.0365,.0705,0;6.8898,-3.4147,0;8.2909,1.3665,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.0389,2.6709,0;5.6026,-2.259,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.215,.6107,0;-1.0742,2.475,0;-.7779,3.1171,0;-.1358,2.8208,0;20.2931,1.0908,0;21.2931,1.0894,0;20.7924,.5901,0;22.7952,2.5873,0;22.7966,3.5873,0;23.2959,3.0866,0;21.2945,2.0894,0;20.2945,2.0908,0;21.7966,3.5887,0;21.7952,2.5887,0;19.7952,2.5914,0;19.7966,3.5914,0;8.7966,3.6068,0;8.7952,2.6068,0;9.7952,2.6054,0;9.7966,3.6054,0;11.7966,3.6026,0;11.7952,2.6026,0;12.7952,2.6012,0;12.7966,3.6012,0;14.7966,3.5984,0;14.7952,2.5984,0;15.7952,2.597,0;15.7966,3.597,0;17.7966,3.5942,0;17.7952,2.5942,0;18.7952,2.5928,0;4.5358,.0694,0;4.3155,-1.1,0;19.2306,4.3422,0;20.7966,3.5901,0;
Duplicates	CHEMBL5194399_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p7.sdf