CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106108 (6410)

Formula C₂₄H₃₂ClN₂S

MW 416.04

InChIKey WSQKKWVOOOLTHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

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 6.98

logP 7.0545

PSA 28.54

MR 126.092

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.41194

PM7_Total_Energy_ev -4189.79969

PM7_Electronic_Energy_ev -38583.97374

PM7_Dipole_Debye 15.59097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 432.09

PM7_COSMO_Volue_cubic_ang 523.56

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 5.947

PM7_Global_Hardness_ev 2.9735

PM7_Global_Softness_ev 0.3363040188330251

PM7_Chemical_Potential_ev -6.8545

PM7_Electronigativity_ev 6.8545

PM7_Back_Donation_Energy_ev -0.743375

PM7_Electrophilicity_ev 7.900482638305028

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)propyl-(cyclohexylmethyl)-dimethyl-ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)CC4CCCCC4

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](CC1CCCCC1)(C)C)c1c(S2)cccc1

InChI 1/C24H32ClN2S/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/h6-7,11-14,17,19H,3-5,8-10,15-16,18H2,1-2H3/q+1

InChI_3D 1S/C24H32ClN2S/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/h6-7,11-14,17,19H,3-5,8-10,15-16,18H2,1-2H3/q+1

AuxInfo 1/0/N:19,20,13,14,15,1,2,22,16,17,3,4,6,5,23,24,7,21,18,12,8,9,10,11,28,25,26,27/E:(1,2)(4,5)(9,10)/CRV:27+1/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s13;s13;s14;s15;s16s17;;;s18;;s22;s22;s8s9s23;s19s20s21s24;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;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;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;6.8745,5.8134,0;5.9342,6.1538,0;7.0556,4.8299,0;5.1672,5.5041,0;6.2886,4.1802,0;5.3405,4.514,0;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;-.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;7.3745,5.8162,0;6.9596,6.3061,0;6.1831,6.5875,0;5.55,6.4738,0;7.308,4.3983,0;7.5243,5.004,0;4.9161,5.9365,0;4.6975,5.3328,0;6.0423,3.7451,0;6.6737,3.8614,0;5.2569,4.0211,0;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 CHEMBL106108

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106108.sdf

Formula	C₂₄H₃₂ClN₂S
MW	416.04
InChIKey	WSQKKWVOOOLTHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
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	6.98
logP	7.0545
PSA	28.54
MR	126.092
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.41194
PM7_Total_Energy_ev	-4189.79969
PM7_Electronic_Energy_ev	-38583.97374
PM7_Dipole_Debye	15.59097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	432.09
PM7_COSMO_Volue_cubic_ang	523.56
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	5.947
PM7_Global_Hardness_ev	2.9735
PM7_Global_Softness_ev	0.3363040188330251
PM7_Chemical_Potential_ev	-6.8545
PM7_Electronigativity_ev	6.8545
PM7_Back_Donation_Energy_ev	-0.743375
PM7_Electrophilicity_ev	7.900482638305028
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-(cyclohexylmethyl)-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)CC4CCCCC4
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](CC1CCCCC1)(C)C)c1c(S2)cccc1
InChI	1/C24H32ClN2S/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/h6-7,11-14,17,19H,3-5,8-10,15-16,18H2,1-2H3/q+1
InChI_3D	1S/C24H32ClN2S/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/h6-7,11-14,17,19H,3-5,8-10,15-16,18H2,1-2H3/q+1
AuxInfo	1/0/N:19,20,13,14,15,1,2,22,16,17,3,4,6,5,23,24,7,21,18,12,8,9,10,11,28,25,26,27/E:(1,2)(4,5)(9,10)/CRV:27+1/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s13;s13;s14;s15;s16s17;;;s18;;s22;s22;s8s9s23;s19s20s21s24;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;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;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;6.8745,5.8134,0;5.9342,6.1538,0;7.0556,4.8299,0;5.1672,5.5041,0;6.2886,4.1802,0;5.3405,4.514,0;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;-.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;7.3745,5.8162,0;6.9596,6.3061,0;6.1831,6.5875,0;5.55,6.4738,0;7.308,4.3983,0;7.5243,5.004,0;4.9161,5.9365,0;4.6975,5.3328,0;6.0423,3.7451,0;6.6737,3.8614,0;5.2569,4.0211,0;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	CHEMBL106108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106108.sdf