CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188634_s0_p0 (2530624)

Formula C₃₄H₄₁ClF₃N₅O₃S

MW 692.24

InChIKey CQFKXSWDCWCFOB-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.71

logP 7.3038

PSA 125.51

MR 182.366

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.34061

PM7_Total_Energy_ev -8387.10101

PM7_Electronic_Energy_ev -93784.75224

PM7_Dipole_Debye 5.93735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 563.93

PM7_COSMO_Volue_cubic_ang 832.96

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.012

PM7_Global_Hardness_ev 3.506

PM7_Global_Softness_ev 0.2852253280091272

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -0.8765

PM7_Electrophilicity_ev 3.3338883342840844

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

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

Canonical_SMILES CCN(CCCN(Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CC[C@](C2)(C)O)C)CC

InChI 1/C34H41ClF3N5O3S/c1-5-43(6-2)16-8-15-42(4)21-23-9-7-10-24(17-23)30(44)40-32-29(25-13-14-33(3,46)19-28(25)47-32)31(45)41-39-20-22-11-12-27(35)26(18-22)34(36,37)38/h7,9-12,17-18,20,46H,5-6,8,13-16,19,21H2,1-4H3,(H,40,44)(H,41,45)/f/h40-41H

InChI_3D 1S/C34H41ClF3N5O3S/c1-5-43(6-2)16-8-15-42(4)21-23-9-7-10-24(17-23)30(44)40-32-29(25-13-14-33(3,46)19-28(25)47-32)31(45)41-39-20-22-11-12-27(35)26(18-22)34(36,37)38/h7,9-12,17-18,20,46H,5-6,8,13-16,19,21H2,1-4H3,(H,40,44)(H,41,45)/b39-20+/t33-/m0/s1

AuxInfo 1/1/N:25,26,24,27,30,31,1,29,4,2,3,5,20,22,32,33,7,6,21,17,28,8,12,9,11,13,14,15,10,18,19,16,23,34,47,43,44,45,35,36,37,38,39,40,41,42,46/E:(1,2)(5,6)(36,37,38)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;d4s7;s6;s5d13;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;;;;s12;;s25;s26;s29;s29;s13;w17;s16s18;s19s35;s27s28s32;s30s31s33;d18;d19;s23;s34;s34;s34;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;s36;s37;s42;/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;7.2947,2.2428,0;5.2162,-5.2788,0;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;4.3019,7.4432,0;7.3043,9.171,0;9.2971,3.9721,0;7.7959,3.1082,0;7.2995,5.7069,0;5.3019,7.4418,0;6.8031,8.3057,0;7.7983,4.8402,0;6.8007,6.5736,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;8.2971,3.9735,0;6.3019,7.4404,0;4.2857,2.2344,0;2.3336,-2.0067,0;-.605,2.6479,0;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;4.3012,6.9432,0;4.3026,7.9432,0;3.8019,7.4439,0;6.8717,9.4216,0;7.737,8.9204,0;7.5549,9.6037,0;9.2978,4.4721,0;9.2964,3.4721,0;9.7971,3.9714,0;8.2286,2.8576,0;7.3632,3.3588,0;7.7329,5.9563,0;6.8662,5.4575,0;5.3026,7.9418,0;5.3012,6.9418,0;7.2358,8.0551,0;6.3705,8.5563,0;8.2317,5.0896,0;7.365,4.5908,0;6.3674,6.3243,0;7.2341,6.823,0;4.5358,.0694,0;4.3155,-1.1,0;-1.0977,2.7328,0;

Duplicates CHEMBL5188634_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p0.sdf

Formula	C₃₄H₄₁ClF₃N₅O₃S
MW	692.24
InChIKey	CQFKXSWDCWCFOB-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.71
logP	7.3038
PSA	125.51
MR	182.366
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.34061
PM7_Total_Energy_ev	-8387.10101
PM7_Electronic_Energy_ev	-93784.75224
PM7_Dipole_Debye	5.93735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	563.93
PM7_COSMO_Volue_cubic_ang	832.96
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.012
PM7_Global_Hardness_ev	3.506
PM7_Global_Softness_ev	0.2852253280091272
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-0.8765
PM7_Electrophilicity_ev	3.3338883342840844
OPENEYE_Name	(6~{S})-~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-2-[[3-[[3-(diethylamino)propyl-methyl-amino]methyl]benzoyl]amino]-6-hydroxy-6-methyl-5,7-dihydro-4~{H}-benzothiophene-3-carboxamide
SMILES	c1cc(cc(c1)CN(C)CCCN(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)O)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl
Canonical_SMILES	CCN(CCCN(Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CC[C@](C2)(C)O)C)CC
InChI	1/C34H41ClF3N5O3S/c1-5-43(6-2)16-8-15-42(4)21-23-9-7-10-24(17-23)30(44)40-32-29(25-13-14-33(3,46)19-28(25)47-32)31(45)41-39-20-22-11-12-27(35)26(18-22)34(36,37)38/h7,9-12,17-18,20,46H,5-6,8,13-16,19,21H2,1-4H3,(H,40,44)(H,41,45)/f/h40-41H
InChI_3D	1S/C34H41ClF3N5O3S/c1-5-43(6-2)16-8-15-42(4)21-23-9-7-10-24(17-23)30(44)40-32-29(25-13-14-33(3,46)19-28(25)47-32)31(45)41-39-20-22-11-12-27(35)26(18-22)34(36,37)38/h7,9-12,17-18,20,46H,5-6,8,13-16,19,21H2,1-4H3,(H,40,44)(H,41,45)/b39-20+/t33-/m0/s1
AuxInfo	1/1/N:25,26,24,27,30,31,1,29,4,2,3,5,20,22,32,33,7,6,21,17,28,8,12,9,11,13,14,15,10,18,19,16,23,34,47,43,44,45,35,36,37,38,39,40,41,42,46/E:(1,2)(5,6)(36,37,38)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;d4s7;s6;s5d13;d11;d10;s8;s9;s10;s11;s15;s20;s21s22;s23;;;;s12;;s25;s26;s29;s29;s13;w17;s16s18;s19s35;s27s28s32;s30s31s33;d18;d19;s23;s34;s34;s34;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;s36;s37;s42;/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;7.2947,2.2428,0;5.2162,-5.2788,0;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;4.3019,7.4432,0;7.3043,9.171,0;9.2971,3.9721,0;7.7959,3.1082,0;7.2995,5.7069,0;5.3019,7.4418,0;6.8031,8.3057,0;7.7983,4.8402,0;6.8007,6.5736,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;8.2971,3.9735,0;6.3019,7.4404,0;4.2857,2.2344,0;2.3336,-2.0067,0;-.605,2.6479,0;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;4.3012,6.9432,0;4.3026,7.9432,0;3.8019,7.4439,0;6.8717,9.4216,0;7.737,8.9204,0;7.5549,9.6037,0;9.2978,4.4721,0;9.2964,3.4721,0;9.7971,3.9714,0;8.2286,2.8576,0;7.3632,3.3588,0;7.7329,5.9563,0;6.8662,5.4575,0;5.3026,7.9418,0;5.3012,6.9418,0;7.2358,8.0551,0;6.3705,8.5563,0;8.2317,5.0896,0;7.365,4.5908,0;6.3674,6.3243,0;7.2341,6.823,0;4.5358,.0694,0;4.3155,-1.1,0;-1.0977,2.7328,0;
Duplicates	CHEMBL5188634_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p0.sdf