CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192802 (2535238)

Formula C₃₂H₃₅ClF₃N₃O₆S

MW 682.16

InChIKey CXRMYUPSXYZQSC-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.05

logP 6.8196

PSA 146.72

MR 170.358

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.55437

PM7_Total_Energy_ev -8572.98147

PM7_Electronic_Energy_ev -86733.5426

PM7_Dipole_Debye 2.56979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 598.05

PM7_COSMO_Volue_cubic_ang 771.65

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.3949245936584065

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

SMILES c1cc(cc(c1)OCCOCCOCCO)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl

Canonical_SMILES OCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C

InChI 1/C32H35ClF3N3O6S/c1-31(2)9-8-23-26(18-31)46-30(27(23)29(42)39-37-19-20-6-7-25(33)24(16-20)32(34,35)36)38-28(41)21-4-3-5-22(17-21)45-15-14-44-13-12-43-11-10-40/h3-7,16-17,19,40H,8-15,18H2,1-2H3,(H,38,41)(H,39,42)/f/h38-39H

InChI_3D 1S/C32H35ClF3N3O6S/c1-31(2)9-8-23-26(18-31)46-30(27(23)29(42)39-37-19-20-6-7-25(33)24(16-20)32(34,35)36)38-28(41)21-4-3-5-22(17-21)45-15-14-44-13-12-43-11-10-40/h3-7,16-17,19,40H,8-15,18H2,1-2H3,(H,38,41)(H,39,42)/b37-19+

AuxInfo 1/1/N:24,25,1,2,4,3,5,20,22,26,28,30,31,29,27,6,7,21,17,8,9,13,11,12,14,15,10,18,19,16,23,32,46,42,43,44,33,34,35,38,36,37,40,41,39,45/E:(1,2)(34,35,36)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;s6;d4s7;s5d12;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;s23;;;s26;s27;;s30;s12;w17;s16s18;s19s33;d18;d19;s26;s13s27;s28s30;s29s31;s32;s32;s32;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s38;/rC:7.287,2.2382,0;6.287,2.2338,0;6.5558,-3.7868,0;7.7909,1.3685,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2897,.4987,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.2162,-5.2788,0;7.2948,.4943,0;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;15.7961,-.3589,0;8.7961,-.3695,0;14.7961,-.3604,0;9.7961,-.368,0;12.7961,-.3634,0;11.7961,-.3649,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;4.2857,2.2344,0;2.3336,-2.0067,0;16.7961,-.3574,0;7.7961,-.371,0;13.7961,-.3619,0;10.7961,-.3665,0;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;7.5357,2.672,0;6.0363,2.6665,0;6.8898,-3.4147,0;8.2909,1.3707,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.039,.066,0;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;15.7953,.1411,0;15.7969,-.8589,0;8.7969,-.8695,0;8.7953,.1305,0;14.7969,-.8604,0;14.7953,.1396,0;9.7953,.132,0;9.7969,-.868,0;12.7953,.1366,0;12.7969,-.8634,0;11.7969,-.8649,0;11.7953,.1351,0;4.5358,.0694,0;4.3155,-1.1,0;17.0454,.076,0;

Duplicates CHEMBL5192802

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192802.sdf

Formula	C₃₂H₃₅ClF₃N₃O₆S
MW	682.16
InChIKey	CXRMYUPSXYZQSC-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.05
logP	6.8196
PSA	146.72
MR	170.358
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.55437
PM7_Total_Energy_ev	-8572.98147
PM7_Electronic_Energy_ev	-86733.5426
PM7_Dipole_Debye	2.56979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	598.05
PM7_COSMO_Volue_cubic_ang	771.65
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.3949245936584065
OPENEYE_Name	~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-2-[[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carboxamide
SMILES	c1cc(cc(c1)OCCOCCOCCO)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl
Canonical_SMILES	OCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C
InChI	1/C32H35ClF3N3O6S/c1-31(2)9-8-23-26(18-31)46-30(27(23)29(42)39-37-19-20-6-7-25(33)24(16-20)32(34,35)36)38-28(41)21-4-3-5-22(17-21)45-15-14-44-13-12-43-11-10-40/h3-7,16-17,19,40H,8-15,18H2,1-2H3,(H,38,41)(H,39,42)/f/h38-39H
InChI_3D	1S/C32H35ClF3N3O6S/c1-31(2)9-8-23-26(18-31)46-30(27(23)29(42)39-37-19-20-6-7-25(33)24(16-20)32(34,35)36)38-28(41)21-4-3-5-22(17-21)45-15-14-44-13-12-43-11-10-40/h3-7,16-17,19,40H,8-15,18H2,1-2H3,(H,38,41)(H,39,42)/b37-19+
AuxInfo	1/1/N:24,25,1,2,4,3,5,20,22,26,28,30,31,29,27,6,7,21,17,8,9,13,11,12,14,15,10,18,19,16,23,32,46,42,43,44,33,34,35,38,36,37,40,41,39,45/E:(1,2)(34,35,36)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;s6;d4s7;s5d12;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;s23;;;s26;s27;;s30;s12;w17;s16s18;s19s33;d18;d19;s26;s13s27;s28s30;s29s31;s32;s32;s32;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s38;/rC:7.287,2.2382,0;6.287,2.2338,0;6.5558,-3.7868,0;7.7909,1.3685,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2897,.4987,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;5.2162,-5.2788,0;7.2948,.4943,0;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;15.7961,-.3589,0;8.7961,-.3695,0;14.7961,-.3604,0;9.7961,-.368,0;12.7961,-.3634,0;11.7961,-.3649,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;4.2857,2.2344,0;2.3336,-2.0067,0;16.7961,-.3574,0;7.7961,-.371,0;13.7961,-.3619,0;10.7961,-.3665,0;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;7.5357,2.672,0;6.0363,2.6665,0;6.8898,-3.4147,0;8.2909,1.3707,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.039,.066,0;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;15.7953,.1411,0;15.7969,-.8589,0;8.7969,-.8695,0;8.7953,.1305,0;14.7969,-.8604,0;14.7953,.1396,0;9.7953,.132,0;9.7969,-.868,0;12.7953,.1366,0;12.7969,-.8634,0;11.7969,-.8649,0;11.7953,.1351,0;4.5358,.0694,0;4.3155,-1.1,0;17.0454,.076,0;
Duplicates	CHEMBL5192802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192802.sdf