CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105769 (6000)

Formula C₂₄H₂₅Cl₂N₂S

MW 444.44

InChIKey YFVOLUIACKGBQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

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 7.04

logP 7.3278

PSA 28.54

MR 128.861

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.1502

PM7_Total_Energy_ev -4361.21865

PM7_Electronic_Energy_ev -38350.74968

PM7_Dipole_Debye 13.73415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -4.25

PM7_COSMO_Area_square_ang 438.28

PM7_COSMO_Volue_cubic_ang 526.93

PM7_Electron_Affinity_ev 4.25

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 5.596

PM7_Global_Hardness_ev 2.798

PM7_Global_Softness_ev 0.35739814152966404

PM7_Chemical_Potential_ev -7.048

PM7_Electronigativity_ev 7.048

PM7_Back_Donation_Energy_ev -0.6995

PM7_Electrophilicity_ev 8.876751965689778

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C[N+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)(C)C

InChI 1/C24H25Cl2N2S/c1-28(2,17-18-8-10-19(25)11-9-18)15-5-14-27-21-6-3-4-7-23(21)29-24-13-12-20(26)16-22(24)27/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1

InChI_3D 1S/C24H25Cl2N2S/c1-28(2,17-18-8-10-19(25)11-9-18)15-5-14-27-21-6-3-4-7-23(21)29-24-13-12-20(26)16-22(24)27/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1

AuxInfo 1/0/N:19,20,1,2,22,5,6,3,4,8,9,10,7,23,24,11,21,12,17,18,13,14,15,16,28,29,25,26,27/E:(1,2)(8,9)(10,11)/CRV:28+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+SClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;d3;s4;d7;;s3d4;d5;s11;d6s13;s7d14;s8d9;s10d11;;;s12;;s22;s22;s13s14s23;s19s20s21s24;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,-1.0057,0;5.0903,3.6459,0;5.0857,5.3809,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;6.0955,3.6485,0;6.0909,5.3835,0;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;6.6009,4.5174,0;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;7.6009,4.5201,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;4.8408,3.2125,0;4.8339,5.8128,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.3454,3.2155,0;6.3384,5.818,0;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 CHEMBL105769;CHEMBL391641_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105769.sdf

Formula	C₂₄H₂₅Cl₂N₂S
MW	444.44
InChIKey	YFVOLUIACKGBQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
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	7.04
logP	7.3278
PSA	28.54
MR	128.861
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.1502
PM7_Total_Energy_ev	-4361.21865
PM7_Electronic_Energy_ev	-38350.74968
PM7_Dipole_Debye	13.73415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-4.25
PM7_COSMO_Area_square_ang	438.28
PM7_COSMO_Volue_cubic_ang	526.93
PM7_Electron_Affinity_ev	4.25
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	5.596
PM7_Global_Hardness_ev	2.798
PM7_Global_Softness_ev	0.35739814152966404
PM7_Chemical_Potential_ev	-7.048
PM7_Electronigativity_ev	7.048
PM7_Back_Donation_Energy_ev	-0.6995
PM7_Electrophilicity_ev	8.876751965689778
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-[(4-chlorophenyl)methyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C[N+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)(C)C
InChI	1/C24H25Cl2N2S/c1-28(2,17-18-8-10-19(25)11-9-18)15-5-14-27-21-6-3-4-7-23(21)29-24-13-12-20(26)16-22(24)27/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
InChI_3D	1S/C24H25Cl2N2S/c1-28(2,17-18-8-10-19(25)11-9-18)15-5-14-27-21-6-3-4-7-23(21)29-24-13-12-20(26)16-22(24)27/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
AuxInfo	1/0/N:19,20,1,2,22,5,6,3,4,8,9,10,7,23,24,11,21,12,17,18,13,14,15,16,28,29,25,26,27/E:(1,2)(8,9)(10,11)/CRV:28+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+SClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;d3;s4;d7;;s3d4;d5;s11;d6s13;s7d14;s8d9;s10d11;;;s12;;s22;s22;s13s14s23;s19s20s21s24;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,-1.0057,0;5.0903,3.6459,0;5.0857,5.3809,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;6.0955,3.6485,0;6.0909,5.3835,0;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;6.6009,4.5174,0;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;7.6009,4.5201,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;4.8408,3.2125,0;4.8339,5.8128,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.3454,3.2155,0;6.3384,5.818,0;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	CHEMBL105769;CHEMBL391641_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105769.sdf