CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194891_p7 (2537543)

Formula C₃₅H₄₅ClF₃N₆O₂S

MW 706.29

InChIKey IIYCPUHTJALKNS-JSSQTPEJNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 93

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.15

logP 4.9025

PSA 112.12

MR 194.149

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 411.43554

PM7_Total_Energy_ev -8429.83574

PM7_Electronic_Energy_ev -91736.24064

PM7_Dipole_Debye 11.54051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.959

PM7_LUMO_Energy_ev -7.736

PM7_COSMO_Area_square_ang 667.44

PM7_COSMO_Volue_cubic_ang 856.93

PM7_Electron_Affinity_ev 7.736

PM7_Ionization_Energy_ev 14.959

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -11.3475

PM7_Electronigativity_ev 11.3475

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 17.827184860861138

OPENEYE_Name (~{R})-[3-[[(6~{S})-3-[[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]carbamoyl]-6-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-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)C[NH+](CC3)C4CC4)C(=O)NN=Cc5ccc(c(c5)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[N@@H+](C2)C1CC1)C)CC

InChI 1/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/p+3/fC35H45ClF3N6O2S/h41-45H/q+3

InChI_3D 1S/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/p+3/b40-20+

AuxInfo 1/1/N:26,27,28,31,32,1,30,4,2,3,22,23,5,20,33,34,24,7,6,17,29,21,8,12,9,25,11,13,14,15,10,18,19,16,35,48,44,45,46,36,38,39,40,41,37,42,43,47/E:(1,2)(4,5)(11,12)(37,38,39)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+N+OOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;d4s7;s6;s5d13;d11;d10;s8;s9;s10;s11;s15;;s22;s20;s22s23;;;;s12;;s26;s27;s30;s30;s13;w17;s21s24s25;s16s18;s19s36;s28s29s33;s31s32s34;d18;d19;s35;s35;s35;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;s37;s40;s41;/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;-2.068,1.6391,0;-2.7096,.872,0;;-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;0,1.0058,0;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;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;-2.3902,2.0214,0;-1.6356,1.8901,0;-2.8802,.402,0;-3.1429,1.1214,0;-.1701,-.4702,0;-.4925,.0863,0;-1.7222,.1985,0;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;-.1729,1.475,0;7.8648,-1.4869,0;9.87,-4.948,0;

Duplicates CHEMBL5194891_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p7.sdf

Formula	C₃₅H₄₅ClF₃N₆O₂S
MW	706.29
InChIKey	IIYCPUHTJALKNS-JSSQTPEJNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	93
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.15
logP	4.9025
PSA	112.12
MR	194.149
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	411.43554
PM7_Total_Energy_ev	-8429.83574
PM7_Electronic_Energy_ev	-91736.24064
PM7_Dipole_Debye	11.54051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.959
PM7_LUMO_Energy_ev	-7.736
PM7_COSMO_Area_square_ang	667.44
PM7_COSMO_Volue_cubic_ang	856.93
PM7_Electron_Affinity_ev	7.736
PM7_Ionization_Energy_ev	14.959
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-11.3475
PM7_Electronigativity_ev	11.3475
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	17.827184860861138
OPENEYE_Name	(~{R})-[3-[[(6~{S})-3-[[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]carbamoyl]-6-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-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)C[NH+](CC3)C4CC4)C(=O)NN=Cc5ccc(c(c5)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[N@@H+](C2)C1CC1)C)CC
InChI	1/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/p+3/fC35H45ClF3N6O2S/h41-45H/q+3
InChI_3D	1S/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/p+3/b40-20+
AuxInfo	1/1/N:26,27,28,31,32,1,30,4,2,3,22,23,5,20,33,34,24,7,6,17,29,21,8,12,9,25,11,13,14,15,10,18,19,16,35,48,44,45,46,36,38,39,40,41,37,42,43,47/E:(1,2)(4,5)(11,12)(37,38,39)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+N+OOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;d4s7;s6;s5d13;d11;d10;s8;s9;s10;s11;s15;;s22;s20;s22s23;;;;s12;;s26;s27;s30;s30;s13;w17;s21s24s25;s16s18;s19s36;s28s29s33;s31s32s34;d18;d19;s35;s35;s35;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;s37;s40;s41;/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;-2.068,1.6391,0;-2.7096,.872,0;;-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;0,1.0058,0;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;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;-2.3902,2.0214,0;-1.6356,1.8901,0;-2.8802,.402,0;-3.1429,1.1214,0;-.1701,-.4702,0;-.4925,.0863,0;-1.7222,.1985,0;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;-.1729,1.475,0;7.8648,-1.4869,0;9.87,-4.948,0;
Duplicates	CHEMBL5194891_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p7.sdf