CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189512_p0 (2531598)

Formula C₃₆H₄₄ClF₃N₄O₅S

MW 737.28

InChIKey NQVSGLKVJCCGCR-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.62

logP 8.1691

PSA 129.73

MR 191.32

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.07301

PM7_Total_Energy_ev -9076.99529

PM7_Electronic_Energy_ev -99006.55677

PM7_Dipole_Debye 2.29266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 664.06

PM7_COSMO_Volue_cubic_ang 870.68

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.120727211796247

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

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

Canonical_SMILES CCN(CCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)CC

InChI 1/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/f/h42-43H

InChI_3D 1S/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/b41-23+

AuxInfo 1/1/N:26,27,24,25,28,29,1,2,4,3,5,20,22,30,31,34,35,33,32,6,7,21,17,8,9,13,11,12,14,15,10,18,19,16,23,36,50,46,47,48,37,38,39,40,41,42,44,45,43,49/E:(1,2)(3,4)(5,6)(38,39,40)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;s6;d4s7;s5d12;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;s23;;;s26;s27;;s30;;s32;;s34;s12;w17;s16s18;s19s37;s28s29s30;d18;d19;s13s32;s31s34;s33s35;s36;s36;s36;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;s38;s39;/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;17.7935,1.3762,0;17.7987,-2.0879,0;17.2948,.5094,0;17.2974,-1.2227,0;15.7961,-.3589,0;14.7961,-.3604,0;8.7961,-.3695,0;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;16.7961,-.3574,0;4.2857,2.2344,0;2.3336,-2.0067,0;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;17.3601,1.6255,0;18.2269,1.1268,0;18.0428,1.8096,0;18.2313,-1.8373,0;17.3661,-2.3386,0;18.0494,-2.5206,0;17.7282,.26,0;16.8614,.7587,0;16.8648,-1.4733,0;17.73,-.972,0;15.7953,.1411,0;15.7969,-.8589,0;14.7969,-.8604,0;14.7953,.1396,0;8.7969,-.8695,0;8.7953,.1305,0;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;

Duplicates CHEMBL5189512_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p0.sdf

Formula	C₃₆H₄₄ClF₃N₄O₅S
MW	737.28
InChIKey	NQVSGLKVJCCGCR-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.62
logP	8.1691
PSA	129.73
MR	191.32
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.07301
PM7_Total_Energy_ev	-9076.99529
PM7_Electronic_Energy_ev	-99006.55677
PM7_Dipole_Debye	2.29266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	664.06
PM7_COSMO_Volue_cubic_ang	870.68
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.120727211796247
OPENEYE_Name	~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-2-[[3-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophene-3-carboxamide
SMILES	c1cc(cc(c1)OCCOCCOCCN(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl
Canonical_SMILES	CCN(CCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)CC
InChI	1/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/f/h42-43H
InChI_3D	1S/C36H44ClF3N4O5S/c1-5-44(6-2)14-15-47-16-17-48-18-19-49-26-9-7-8-25(21-26)32(45)42-34-31(27-12-13-35(3,4)22-30(27)50-34)33(46)43-41-23-24-10-11-29(37)28(20-24)36(38,39)40/h7-11,20-21,23H,5-6,12-19,22H2,1-4H3,(H,42,45)(H,43,46)/b41-23+
AuxInfo	1/1/N:26,27,24,25,28,29,1,2,4,3,5,20,22,30,31,34,35,33,32,6,7,21,17,8,9,13,11,12,14,15,10,18,19,16,23,36,50,46,47,48,37,38,39,40,41,42,44,45,43,49/E:(1,2)(3,4)(5,6)(38,39,40)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;s6;d4s7;s5d12;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;s23;;;s26;s27;;s30;;s32;;s34;s12;w17;s16s18;s19s37;s28s29s30;d18;d19;s13s32;s31s34;s33s35;s36;s36;s36;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;s38;s39;/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;17.7935,1.3762,0;17.7987,-2.0879,0;17.2948,.5094,0;17.2974,-1.2227,0;15.7961,-.3589,0;14.7961,-.3604,0;8.7961,-.3695,0;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;16.7961,-.3574,0;4.2857,2.2344,0;2.3336,-2.0067,0;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;17.3601,1.6255,0;18.2269,1.1268,0;18.0428,1.8096,0;18.2313,-1.8373,0;17.3661,-2.3386,0;18.0494,-2.5206,0;17.7282,.26,0;16.8614,.7587,0;16.8648,-1.4733,0;17.73,-.972,0;15.7953,.1411,0;15.7969,-.8589,0;14.7969,-.8604,0;14.7953,.1396,0;8.7969,-.8695,0;8.7953,.1305,0;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;
Duplicates	CHEMBL5189512_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189512_p0.sdf