CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107852 (8402)

Formula C₂₈H₃₄ClN₂S

MW 466.1

InChIKey XKNWWXYUMFBFGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

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 7.99

logP 7.9719

PSA 28.54

MR 143.121

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.97575

PM7_Total_Energy_ev -4707.85788

PM7_Electronic_Energy_ev -45510.83777

PM7_Dipole_Debye 14.04556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -3.884

PM7_COSMO_Area_square_ang 485.21

PM7_COSMO_Volue_cubic_ang 588.87

PM7_Electron_Affinity_ev 3.884

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 5.897

PM7_Global_Hardness_ev 2.9485

PM7_Global_Softness_ev 0.3391555027980329

PM7_Chemical_Potential_ev -6.8325

PM7_Electronigativity_ev 6.8325

PM7_Back_Donation_Energy_ev -0.737125

PM7_Electrophilicity_ev 7.916407707308801

OPENEYE_Name (4-~{tert}-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium

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

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](Cc1ccc(cc1)C(C)(C)C)(C)C)c1c(S2)cccc1

InChI 1/C28H34ClN2S/c1-28(2,3)22-13-11-21(12-14-22)20-31(4,5)18-8-17-30-24-9-6-7-10-26(24)32-27-16-15-23(29)19-25(27)30/h6-7,9-16,19H,8,17-18,20H2,1-5H3/q+1

InChI_3D 1S/C28H34ClN2S/c1-28(2,3)22-13-11-21(12-14-22)20-31(4,5)18-8-17-30-24-9-6-7-10-26(24)32-27-16-15-23(29)19-25(27)30/h6-7,9-16,19H,8,17-18,20H2,1-5H3/q+1

AuxInfo 1/0/N:19,20,21,22,23,1,2,25,7,8,3,4,5,6,10,9,26,27,11,24,12,13,18,14,15,16,17,28,32,29,30,31/E:(1,2,3)(4,5)(11,12)(13,14)/CRV:31+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;d9;;s3d4;s5d6;d7;s11;d8s14;s9d15;s10d11;;;;;;s12;;s25;s25;s13s19s20s21;s14s15s26;s22s23s24s27;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;0,-1.0057,0;.0933,4.3825,0;.0887,6.1175,0;-.9119,4.3798,0;-.9165,6.1148,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.5885,5.2513,0;-1.4219,5.246,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;-3.1692,4.2413,0;-3.1745,6.2413,0;-4.1719,5.2386,0;2.5858,6.2567,0;3.5885,5.2594,0;1.5885,5.254,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;-3.1719,5.2413,0;2.6012,.5067,0;2.5885,5.2567,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.3451,3.9505,0;.3382,6.5508,0;-1.1594,3.9454,0;-1.1664,6.5479,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;-3.6692,4.24,0;-2.6692,4.2426,0;-3.1679,3.7413,0;-3.6745,6.24,0;-2.6745,6.2426,0;-3.1759,6.7413,0;-4.1705,4.7386,0;-4.1732,5.7386,0;-4.6719,5.2373,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;3.5872,5.7594,0;3.5898,4.7594,0;4.0885,5.2607,0;1.5872,5.754,0;1.5898,4.754,0;3.0939,3.258,0;2.0939,3.2554,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;

Duplicates CHEMBL107852

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107852.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107852.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107852.sdf

Formula	C₂₈H₃₄ClN₂S
MW	466.1
InChIKey	XKNWWXYUMFBFGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
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	7.99
logP	7.9719
PSA	28.54
MR	143.121
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.97575
PM7_Total_Energy_ev	-4707.85788
PM7_Electronic_Energy_ev	-45510.83777
PM7_Dipole_Debye	14.04556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-3.884
PM7_COSMO_Area_square_ang	485.21
PM7_COSMO_Volue_cubic_ang	588.87
PM7_Electron_Affinity_ev	3.884
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	5.897
PM7_Global_Hardness_ev	2.9485
PM7_Global_Softness_ev	0.3391555027980329
PM7_Chemical_Potential_ev	-6.8325
PM7_Electronigativity_ev	6.8325
PM7_Back_Donation_Energy_ev	-0.737125
PM7_Electrophilicity_ev	7.916407707308801
OPENEYE_Name	(4-~{tert}-butylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4ccc(cc4)C(C)(C)C
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](Cc1ccc(cc1)C(C)(C)C)(C)C)c1c(S2)cccc1
InChI	1/C28H34ClN2S/c1-28(2,3)22-13-11-21(12-14-22)20-31(4,5)18-8-17-30-24-9-6-7-10-26(24)32-27-16-15-23(29)19-25(27)30/h6-7,9-16,19H,8,17-18,20H2,1-5H3/q+1
InChI_3D	1S/C28H34ClN2S/c1-28(2,3)22-13-11-21(12-14-22)20-31(4,5)18-8-17-30-24-9-6-7-10-26(24)32-27-16-15-23(29)19-25(27)30/h6-7,9-16,19H,8,17-18,20H2,1-5H3/q+1
AuxInfo	1/0/N:19,20,21,22,23,1,2,25,7,8,3,4,5,6,10,9,26,27,11,24,12,13,18,14,15,16,17,28,32,29,30,31/E:(1,2,3)(4,5)(11,12)(13,14)/CRV:31+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;d9;;s3d4;s5d6;d7;s11;d8s14;s9d15;s10d11;;;;;;s12;;s25;s25;s13s19s20s21;s14s15s26;s22s23s24s27;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;0,-1.0057,0;.0933,4.3825,0;.0887,6.1175,0;-.9119,4.3798,0;-.9165,6.1148,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.5885,5.2513,0;-1.4219,5.246,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;-3.1692,4.2413,0;-3.1745,6.2413,0;-4.1719,5.2386,0;2.5858,6.2567,0;3.5885,5.2594,0;1.5885,5.254,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;-3.1719,5.2413,0;2.6012,.5067,0;2.5885,5.2567,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.3451,3.9505,0;.3382,6.5508,0;-1.1594,3.9454,0;-1.1664,6.5479,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;-3.6692,4.24,0;-2.6692,4.2426,0;-3.1679,3.7413,0;-3.6745,6.24,0;-2.6745,6.2426,0;-3.1759,6.7413,0;-4.1705,4.7386,0;-4.1732,5.7386,0;-4.6719,5.2373,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;3.5872,5.7594,0;3.5898,4.7594,0;4.0885,5.2607,0;1.5872,5.754,0;1.5898,4.754,0;3.0939,3.258,0;2.0939,3.2554,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;
Duplicates	CHEMBL107852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107852.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107852.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107852.sdf