CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106127 (6432)

Formula C₂₄H₂₄Cl₃N₂S

MW 478.89

InChIKey FXXODVQDKRTWKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

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 7.65

logP 7.9812

PSA 28.54

MR 133.871

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.46186

PM7_Total_Energy_ev -4614.55091

PM7_Electronic_Energy_ev -40848.21542

PM7_Dipole_Debye 15.2588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -4.389

PM7_COSMO_Area_square_ang 454.86

PM7_COSMO_Volue_cubic_ang 549.2

PM7_Electron_Affinity_ev 4.389

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 5.466

PM7_Global_Hardness_ev 2.733

PM7_Global_Softness_ev 0.3658982802780827

PM7_Chemical_Potential_ev -7.122

PM7_Electronigativity_ev 7.122

PM7_Back_Donation_Energy_ev -0.68325

PM7_Electrophilicity_ev 9.279708013172337

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4ccc(c(c4)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](Cc1ccc(c(c1)Cl)Cl)(C)C)c1c(S2)cccc1

InChI 1/C24H24Cl3N2S/c1-29(2,16-17-8-10-19(26)20(27)14-17)13-5-12-28-21-6-3-4-7-23(21)30-24-11-9-18(25)15-22(24)28/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3/q+1

InChI_3D 1S/C24H24Cl3N2S/c1-29(2,16-17-8-10-19(26)20(27)14-17)13-5-12-28-21-6-3-4-7-23(21)30-24-11-9-18(25)15-22(24)28/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3/q+1

AuxInfo 1/0/N:19,20,1,2,22,4,5,3,8,7,6,23,24,9,10,21,11,16,17,18,12,13,14,15,28,29,30,25,26,27/E:(1,2)/CRV:29+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+SClClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;s3d9;d4;s10;d5s12;s6d13;s8d10;s7;s9d17;;;s11;;s22;s22;s12s13s23;s19s20s21s24;s14s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,-1.0057,0;5.0941,3.648,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;6.0941,3.6464,0;5.2158,-1.0053,0;5.092,5.3832,0;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;6.5957,4.5175,0;6.0972,5.3903,0;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;7.5957,4.5158,0;6.5961,6.257,0;-.4337,.2487,0;-.4326,-1.2564,0;4.8446,3.2147,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.344,3.2133,0;5.6486,-1.2557,0;4.8402,5.8151,0;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 CHEMBL106127

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106127.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106127.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106127.sdf

Formula	C₂₄H₂₄Cl₃N₂S
MW	478.89
InChIKey	FXXODVQDKRTWKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
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	7.65
logP	7.9812
PSA	28.54
MR	133.871
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.46186
PM7_Total_Energy_ev	-4614.55091
PM7_Electronic_Energy_ev	-40848.21542
PM7_Dipole_Debye	15.2588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-4.389
PM7_COSMO_Area_square_ang	454.86
PM7_COSMO_Volue_cubic_ang	549.2
PM7_Electron_Affinity_ev	4.389
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	5.466
PM7_Global_Hardness_ev	2.733
PM7_Global_Softness_ev	0.3658982802780827
PM7_Chemical_Potential_ev	-7.122
PM7_Electronigativity_ev	7.122
PM7_Back_Donation_Energy_ev	-0.68325
PM7_Electrophilicity_ev	9.279708013172337
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4ccc(c(c4)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](Cc1ccc(c(c1)Cl)Cl)(C)C)c1c(S2)cccc1
InChI	1/C24H24Cl3N2S/c1-29(2,16-17-8-10-19(26)20(27)14-17)13-5-12-28-21-6-3-4-7-23(21)30-24-11-9-18(25)15-22(24)28/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3/q+1
InChI_3D	1S/C24H24Cl3N2S/c1-29(2,16-17-8-10-19(26)20(27)14-17)13-5-12-28-21-6-3-4-7-23(21)30-24-11-9-18(25)15-22(24)28/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3/q+1
AuxInfo	1/0/N:19,20,1,2,22,4,5,3,8,7,6,23,24,9,10,21,11,16,17,18,12,13,14,15,28,29,30,25,26,27/E:(1,2)/CRV:29+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+SClClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;s3d9;d4;s10;d5s12;s6d13;s8d10;s7;s9d17;;;s11;;s22;s22;s12s13s23;s19s20s21s24;s14s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,-1.0057,0;5.0941,3.648,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;6.0941,3.6464,0;5.2158,-1.0053,0;5.092,5.3832,0;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;6.5957,4.5175,0;6.0972,5.3903,0;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;7.5957,4.5158,0;6.5961,6.257,0;-.4337,.2487,0;-.4326,-1.2564,0;4.8446,3.2147,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.344,3.2133,0;5.6486,-1.2557,0;4.8402,5.8151,0;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	CHEMBL106127
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106127.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106127.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106127.sdf