CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194399_p0 (2537010)

Formula C₃₉H₅₀ClF₃N₄O₇S

MW 811.36

InChIKey RFRWARUPZCQBCB-XAIUAXLWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 24

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.95

logP 7.5466

PSA 159.19

MR 207.988

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.83265

PM7_Total_Energy_ev -10116.9519

PM7_Electronic_Energy_ev -122033.3174

PM7_Dipole_Debye 7.58087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 680.2

PM7_COSMO_Volue_cubic_ang 974.36

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 3.4223489188430216

OPENEYE_Name ~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-2-[[3-[2-[2-[2-[(2~{R})-3-(diethylamino)-2-hydroxy-propoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carboxamide

SMILES c1cc(cc(c1)OCCOCCOCCOCC(CN(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 CCN(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)/f/h45-46H

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)/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.6884,14.3783,0;2.314,16.1062,0;.3116,14.3769,0;1.8128,15.2409,0;1.8104,13.5088,0;7.2971,3.9749,0;6.7983,4.8416,0;5.8007,6.575,0;5.3019,7.4418,0;4.3043,9.1752,0;3.8056,10.0419,0;2.808,11.7754,0;2.3092,12.6421,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;1.3116,14.3755,0;4.2857,2.2344,0;2.3336,-2.0067,0;3.1759,13.1409,0;7.7959,3.1082,0;6.2995,5.7083,0;4.8031,8.3085,0;3.3068,10.9086,0;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;-.6891,13.8783,0;-.6877,14.8783,0;-1.1884,14.379,0;1.8813,16.3568,0;2.7467,15.8556,0;2.5646,16.5389,0;.3123,14.8769,0;.3109,13.8769,0;2.2455,14.9903,0;1.3801,15.4915,0;1.377,13.2594,0;2.2437,13.7582,0;7.7305,4.2243,0;6.8637,3.7255,0;6.365,4.5922,0;7.2317,5.091,0;6.2341,6.8244,0;5.3674,6.3256,0;4.8686,7.1924,0;5.7353,7.6912,0;4.7377,9.4246,0;3.871,8.9258,0;3.3722,9.7925,0;4.2389,10.2913,0;3.2413,12.0248,0;2.3746,11.526,0;1.8758,12.3927,0;4.5358,.0694,0;4.3155,-1.1,0;3.1766,13.6409,0;

Duplicates CHEMBL5194399_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p0.sdf

Formula	C₃₉H₅₀ClF₃N₄O₇S
MW	811.36
InChIKey	RFRWARUPZCQBCB-XAIUAXLWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	24
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.95
logP	7.5466
PSA	159.19
MR	207.988
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.83265
PM7_Total_Energy_ev	-10116.9519
PM7_Electronic_Energy_ev	-122033.3174
PM7_Dipole_Debye	7.58087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	680.2
PM7_COSMO_Volue_cubic_ang	974.36
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	3.4223489188430216
OPENEYE_Name	~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-2-[[3-[2-[2-[2-[(2~{R})-3-(diethylamino)-2-hydroxy-propoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carboxamide
SMILES	c1cc(cc(c1)OCCOCCOCCOCC(CN(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	CCN(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)/f/h45-46H
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)/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.6884,14.3783,0;2.314,16.1062,0;.3116,14.3769,0;1.8128,15.2409,0;1.8104,13.5088,0;7.2971,3.9749,0;6.7983,4.8416,0;5.8007,6.575,0;5.3019,7.4418,0;4.3043,9.1752,0;3.8056,10.0419,0;2.808,11.7754,0;2.3092,12.6421,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;1.3116,14.3755,0;4.2857,2.2344,0;2.3336,-2.0067,0;3.1759,13.1409,0;7.7959,3.1082,0;6.2995,5.7083,0;4.8031,8.3085,0;3.3068,10.9086,0;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;-.6891,13.8783,0;-.6877,14.8783,0;-1.1884,14.379,0;1.8813,16.3568,0;2.7467,15.8556,0;2.5646,16.5389,0;.3123,14.8769,0;.3109,13.8769,0;2.2455,14.9903,0;1.3801,15.4915,0;1.377,13.2594,0;2.2437,13.7582,0;7.7305,4.2243,0;6.8637,3.7255,0;6.365,4.5922,0;7.2317,5.091,0;6.2341,6.8244,0;5.3674,6.3256,0;4.8686,7.1924,0;5.7353,7.6912,0;4.7377,9.4246,0;3.871,8.9258,0;3.3722,9.7925,0;4.2389,10.2913,0;3.2413,12.0248,0;2.3746,11.526,0;1.8758,12.3927,0;4.5358,.0694,0;4.3155,-1.1,0;3.1766,13.6409,0;
Duplicates	CHEMBL5194399_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194399_p0.sdf