CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188634_s0_p7 (2530625)

Formula C₃₄H₄₃ClF₃N₅O₃S

MW 694.26

InChIKey CQFKXSWDCWCFOB-HVZCUCPMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.71

logP 4.4696

PSA 127.91

MR 184.882

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.88521

PM7_Total_Energy_ev -8400.4243

PM7_Electronic_Energy_ev -94878.25955

PM7_Dipole_Debye 12.89617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.974

PM7_LUMO_Energy_ev -6.212

PM7_COSMO_Area_square_ang 582.29

PM7_COSMO_Volue_cubic_ang 832.77

PM7_Electron_Affinity_ev 6.212

PM7_Ionization_Energy_ev 12.974

PM7_Energy_Gap_ev 6.762

PM7_Global_Hardness_ev 3.381

PM7_Global_Softness_ev 0.29577048210588586

PM7_Chemical_Potential_ev -9.593

PM7_Electronigativity_ev 9.593

PM7_Back_Donation_Energy_ev -0.84525

PM7_Electrophilicity_ev 13.609235285418515

OPENEYE_Name (~{S})-[3-[[(6~{S})-3-[[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]carbamoyl]-6-hydroxy-6-methyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]methyl-[3-(diethylammonio)propyl]-methyl-ammonium

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

Canonical_SMILES CC[NH+](CCC[N@@H+](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)/p+2/fC34H43ClF3N5O3S/h40-43H/q+2

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)/p+2/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;7.2948,.4943,0;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;12.0332,-3.6947,0;11.3053,-6.4279,0;9.1627,-.7349,0;7.7961,-.371,0;9.3,-2.9668,0;11.1679,-4.196,0;10.8039,-5.5626,0;8.7987,-2.1015,0;9.8013,-3.8321,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;8.2974,-1.2363,0;10.3026,-4.6973,0;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;7.5357,2.672,0;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;11.7825,-3.2621,0;12.2838,-4.1274,0;12.4658,-3.4441,0;11.7379,-6.1772,0;10.8726,-6.6785,0;11.5559,-6.8605,0;8.912,-.3023,0;9.4133,-1.1676,0;9.5953,-.4843,0;8.2287,-.1203,0;7.3635,-.6216,0;9.7327,-2.7161,0;8.8674,-3.2174,0;11.4186,-4.6287,0;10.9173,-3.7634,0;10.3713,-5.8133,0;11.2366,-5.3119,0;8.3661,-2.3522,0;9.2314,-1.8509,0;10.234,-3.5814,0;9.3687,-4.0827,0;4.5358,.0694,0;4.3155,-1.1,0;-1.0977,2.7328,0;7.8648,-1.4869,0;9.87,-4.948,0;

Duplicates CHEMBL5188634_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p7.sdf

Formula	C₃₄H₄₃ClF₃N₅O₃S
MW	694.26
InChIKey	CQFKXSWDCWCFOB-HVZCUCPMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.71
logP	4.4696
PSA	127.91
MR	184.882
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.88521
PM7_Total_Energy_ev	-8400.4243
PM7_Electronic_Energy_ev	-94878.25955
PM7_Dipole_Debye	12.89617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.974
PM7_LUMO_Energy_ev	-6.212
PM7_COSMO_Area_square_ang	582.29
PM7_COSMO_Volue_cubic_ang	832.77
PM7_Electron_Affinity_ev	6.212
PM7_Ionization_Energy_ev	12.974
PM7_Energy_Gap_ev	6.762
PM7_Global_Hardness_ev	3.381
PM7_Global_Softness_ev	0.29577048210588586
PM7_Chemical_Potential_ev	-9.593
PM7_Electronigativity_ev	9.593
PM7_Back_Donation_Energy_ev	-0.84525
PM7_Electrophilicity_ev	13.609235285418515
OPENEYE_Name	(~{S})-[3-[[(6~{S})-3-[[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]carbamoyl]-6-hydroxy-6-methyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]methyl-[3-(diethylammonio)propyl]-methyl-ammonium
SMILES	c1cc(cc(c1)C[NH+](C)CCC[NH+](CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)O)C(=O)NN=Cc4ccc(c(c4)C(F)(F)F)Cl
Canonical_SMILES	CC[NH+](CCC[N@@H+](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)/p+2/fC34H43ClF3N5O3S/h40-43H/q+2
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)/p+2/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;7.2948,.4943,0;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;12.0332,-3.6947,0;11.3053,-6.4279,0;9.1627,-.7349,0;7.7961,-.371,0;9.3,-2.9668,0;11.1679,-4.196,0;10.8039,-5.5626,0;8.7987,-2.1015,0;9.8013,-3.8321,0;4.5449,-6.02,0;4.2899,-2.4226,0;4.2858,.5024,0;3.9809,-1.4715,0;8.2974,-1.2363,0;10.3026,-4.6973,0;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;7.5357,2.672,0;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;11.7825,-3.2621,0;12.2838,-4.1274,0;12.4658,-3.4441,0;11.7379,-6.1772,0;10.8726,-6.6785,0;11.5559,-6.8605,0;8.912,-.3023,0;9.4133,-1.1676,0;9.5953,-.4843,0;8.2287,-.1203,0;7.3635,-.6216,0;9.7327,-2.7161,0;8.8674,-3.2174,0;11.4186,-4.6287,0;10.9173,-3.7634,0;10.3713,-5.8133,0;11.2366,-5.3119,0;8.3661,-2.3522,0;9.2314,-1.8509,0;10.234,-3.5814,0;9.3687,-4.0827,0;4.5358,.0694,0;4.3155,-1.1,0;-1.0977,2.7328,0;7.8648,-1.4869,0;9.87,-4.948,0;
Duplicates	CHEMBL5188634_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188634_s0_p7.sdf