CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106236 (6554)

Formula C₂₄H₂₁ClF₅N₂S

MW 499.96

InChIKey MXZQGLMNGTXBHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 7.3699

PSA 28.54

MR 123.641

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.51588

PM7_Total_Energy_ev -6367.64427

PM7_Electronic_Energy_ev -50904.6837

PM7_Dipole_Debye 13.19776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev -4.961

PM7_COSMO_Area_square_ang 447.18

PM7_COSMO_Volue_cubic_ang 543.28

PM7_Electron_Affinity_ev 4.961

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 4.924

PM7_Global_Hardness_ev 2.462

PM7_Global_Softness_ev 0.4061738424045491

PM7_Chemical_Potential_ev -7.423

PM7_Electronigativity_ev 7.423

PM7_Back_Donation_Energy_ev -0.6155

PM7_Electrophilicity_ev 11.190278025995125

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4c(c(c(c(c4F)F)F)F)F

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](Cc1c(F)c(F)c(c(c1F)F)F)(C)C)c1c(S2)cccc1

InChI 1/C24H21ClF5N2S/c1-32(2,13-15-20(26)22(28)24(30)23(29)21(15)27)11-5-10-31-16-6-3-4-7-18(16)33-19-9-8-14(25)12-17(19)31/h3-4,6-9,12H,5,10-11,13H2,1-2H3/q+1

InChI_3D 1S/C24H21ClF5N2S/c1-32(2,13-15-20(26)22(28)24(30)23(29)21(15)27)11-5-10-31-16-6-3-4-7-18(16)33-19-9-8-14(25)12-17(19)31/h3-4,6-9,12H,5,10-11,13H2,1-2H3/q+1

AuxInfo 1/0/N:19,20,1,2,22,3,4,6,5,23,24,7,21,18,8,9,10,16,17,11,12,13,14,15,33,27,28,29,30,31,25,26,32/E:(1,2)(20,21)(22,23)(26,27)(28,29)/CRV:32+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+FFFFFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s7;d8;s8;s11;d12;d13s14;d4s9;s5d10;s6d7;;;s8;;s22;s22;s9s10s23;s19s20s21s24;s11;s12;s13;s14;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;4.5905,4.512,0;1.7358,0,0;3.4735,.0022,0;5.0903,3.6459,0;5.0857,5.3809,0;6.0955,3.6485,0;6.0909,5.3835,0;6.6009,4.5174,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5878,5.5067,0;1.5905,4.504,0;3.5905,4.5094,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;4.5914,2.7792,0;4.5821,6.2448,0;6.5953,2.7824,0;6.586,6.2524,0;7.6009,4.5201,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0878,5.508,0;2.0878,5.5053,0;2.5865,6.0067,0;1.5892,5.004,0;1.5919,4.004,0;1.0905,4.5027,0;3.5892,5.0094,0;3.5918,4.0094,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;

Duplicates CHEMBL106236

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106236.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106236.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106236.sdf

Formula	C₂₄H₂₁ClF₅N₂S
MW	499.96
InChIKey	MXZQGLMNGTXBHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	7.3699
PSA	28.54
MR	123.641
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.51588
PM7_Total_Energy_ev	-6367.64427
PM7_Electronic_Energy_ev	-50904.6837
PM7_Dipole_Debye	13.19776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	-4.961
PM7_COSMO_Area_square_ang	447.18
PM7_COSMO_Volue_cubic_ang	543.28
PM7_Electron_Affinity_ev	4.961
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	4.924
PM7_Global_Hardness_ev	2.462
PM7_Global_Softness_ev	0.4061738424045491
PM7_Chemical_Potential_ev	-7.423
PM7_Electronigativity_ev	7.423
PM7_Back_Donation_Energy_ev	-0.6155
PM7_Electrophilicity_ev	11.190278025995125
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4c(c(c(c(c4F)F)F)F)F
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](Cc1c(F)c(F)c(c(c1F)F)F)(C)C)c1c(S2)cccc1
InChI	1/C24H21ClF5N2S/c1-32(2,13-15-20(26)22(28)24(30)23(29)21(15)27)11-5-10-31-16-6-3-4-7-18(16)33-19-9-8-14(25)12-17(19)31/h3-4,6-9,12H,5,10-11,13H2,1-2H3/q+1
InChI_3D	1S/C24H21ClF5N2S/c1-32(2,13-15-20(26)22(28)24(30)23(29)21(15)27)11-5-10-31-16-6-3-4-7-18(16)33-19-9-8-14(25)12-17(19)31/h3-4,6-9,12H,5,10-11,13H2,1-2H3/q+1
AuxInfo	1/0/N:19,20,1,2,22,3,4,6,5,23,24,7,21,18,8,9,10,16,17,11,12,13,14,15,33,27,28,29,30,31,25,26,32/E:(1,2)(20,21)(22,23)(26,27)(28,29)/CRV:32+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+FFFFFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s7;d8;s8;s11;d12;d13s14;d4s9;s5d10;s6d7;;;s8;;s22;s22;s9s10s23;s19s20s21s24;s11;s12;s13;s14;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;4.5905,4.512,0;1.7358,0,0;3.4735,.0022,0;5.0903,3.6459,0;5.0857,5.3809,0;6.0955,3.6485,0;6.0909,5.3835,0;6.6009,4.5174,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5878,5.5067,0;1.5905,4.504,0;3.5905,4.5094,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;4.5914,2.7792,0;4.5821,6.2448,0;6.5953,2.7824,0;6.586,6.2524,0;7.6009,4.5201,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0878,5.508,0;2.0878,5.5053,0;2.5865,6.0067,0;1.5892,5.004,0;1.5919,4.004,0;1.0905,4.5027,0;3.5892,5.0094,0;3.5918,4.0094,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;
Duplicates	CHEMBL106236
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106236.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106236.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106236.sdf