CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106732 (7136)

Formula C₂₄H₂₆ClN₂S

MW 410

InChIKey IHZUPFWCAHBWBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

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 6.42

logP 6.6744

PSA 28.54

MR 123.851

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.51025

PM7_Total_Energy_ev -4107.79759

PM7_Electronic_Energy_ev -36333.41409

PM7_Dipole_Debye 16.1688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.817

PM7_LUMO_Energy_ev -4.079

PM7_COSMO_Area_square_ang 418.72

PM7_COSMO_Volue_cubic_ang 504.45

PM7_Electron_Affinity_ev 4.079

PM7_Ionization_Energy_ev 9.817

PM7_Energy_Gap_ev 5.738

PM7_Global_Hardness_ev 2.869

PM7_Global_Softness_ev 0.34855350296270476

PM7_Chemical_Potential_ev -6.948

PM7_Electronigativity_ev 6.948

PM7_Back_Donation_Energy_ev -0.71725

PM7_Electrophilicity_ev 8.413158591843848

OPENEYE_Name benzyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C[N+](C)(C)CCCN2c3ccccc3Sc4c2cc(cc4)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](Cc1ccccc1)(C)C)c1c(S2)cccc1

InChI 1/C24H26ClN2S/c1-27(2,18-19-9-4-3-5-10-19)16-8-15-26-21-11-6-7-12-23(21)28-24-14-13-20(25)17-22(24)26/h3-7,9-14,17H,8,15-16,18H2,1-2H3/q+1

InChI_3D 1S/C24H26ClN2S/c1-27(2,18-19-9-4-3-5-10-19)16-8-15-26-21-11-6-7-12-23(21)28-24-14-13-20(25)17-22(24)26/h3-7,9-14,17H,8,15-16,18H2,1-2H3/q+1

AuxInfo 1/0/N:19,20,1,2,3,4,5,22,6,7,8,9,11,10,23,24,12,21,13,18,14,15,16,17,28,25,26,27/E:(1,2)(4,5)(9,10)/CRV:27+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;d8;s12;d9s14;s10d15;s11d12;;;s13;;s22;s22;s14s15s23;s19s20s21s24;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:6.6009,4.5174,0;6.1011,5.3836,0;6.1057,3.6486,0;;0,-1.0057,0;5.0959,5.3809,0;5.1005,3.6459,0;.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;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;2.6038,-1.5046,0;6.0818,.5022,0;7.1009,4.5187,0;6.3506,5.8169,0;6.3575,3.2166,0;-.4337,.2487,0;-.4326,-1.2564,0;4.846,5.814,0;4.853,3.2115,0;.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 CHEMBL106732;CHEMBL241043_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106732.sdf

Formula	C₂₄H₂₆ClN₂S
MW	410
InChIKey	IHZUPFWCAHBWBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
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	6.42
logP	6.6744
PSA	28.54
MR	123.851
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.51025
PM7_Total_Energy_ev	-4107.79759
PM7_Electronic_Energy_ev	-36333.41409
PM7_Dipole_Debye	16.1688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.817
PM7_LUMO_Energy_ev	-4.079
PM7_COSMO_Area_square_ang	418.72
PM7_COSMO_Volue_cubic_ang	504.45
PM7_Electron_Affinity_ev	4.079
PM7_Ionization_Energy_ev	9.817
PM7_Energy_Gap_ev	5.738
PM7_Global_Hardness_ev	2.869
PM7_Global_Softness_ev	0.34855350296270476
PM7_Chemical_Potential_ev	-6.948
PM7_Electronigativity_ev	6.948
PM7_Back_Donation_Energy_ev	-0.71725
PM7_Electrophilicity_ev	8.413158591843848
OPENEYE_Name	benzyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C[N+](C)(C)CCCN2c3ccccc3Sc4c2cc(cc4)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](Cc1ccccc1)(C)C)c1c(S2)cccc1
InChI	1/C24H26ClN2S/c1-27(2,18-19-9-4-3-5-10-19)16-8-15-26-21-11-6-7-12-23(21)28-24-14-13-20(25)17-22(24)26/h3-7,9-14,17H,8,15-16,18H2,1-2H3/q+1
InChI_3D	1S/C24H26ClN2S/c1-27(2,18-19-9-4-3-5-10-19)16-8-15-26-21-11-6-7-12-23(21)28-24-14-13-20(25)17-22(24)26/h3-7,9-14,17H,8,15-16,18H2,1-2H3/q+1
AuxInfo	1/0/N:19,20,1,2,3,4,5,22,6,7,8,9,11,10,23,24,12,21,13,18,14,15,16,17,28,25,26,27/E:(1,2)(4,5)(9,10)/CRV:27+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;d8;s12;d9s14;s10d15;s11d12;;;s13;;s22;s22;s14s15s23;s19s20s21s24;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:6.6009,4.5174,0;6.1011,5.3836,0;6.1057,3.6486,0;;0,-1.0057,0;5.0959,5.3809,0;5.1005,3.6459,0;.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;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;2.6038,-1.5046,0;6.0818,.5022,0;7.1009,4.5187,0;6.3506,5.8169,0;6.3575,3.2166,0;-.4337,.2487,0;-.4326,-1.2564,0;4.846,5.814,0;4.853,3.2115,0;.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	CHEMBL106732;CHEMBL241043_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106732.sdf