CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185443_m1_s0_p7 (2527231)

Formula C₂₂H₂₈Cl₂NS

MW 409.44

InChIKey YZTPERWKCQTDIN-RHBLTDPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.89

logP 6.5555

PSA 44.85

MR 116.659

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.58844

PM7_Total_Energy_ev -3971.39893

PM7_Electronic_Energy_ev -33853.4657

PM7_Dipole_Debye 10.89254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.006

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 417.25

PM7_COSMO_Volue_cubic_ang 486.32

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 12.006

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -7.9565

PM7_Electronigativity_ev 7.9565

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 7.816507253981973

OPENEYE_Name 2-cyclohexylethyl-[(4~{S},7~{R})-7-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]ammonium

SMILES c1cc(cc(c1C2c3c(ccs3)C(CC2)[NH2+]CCC4CCCCC4)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]CCC1CCCCC1

InChI 1/C22H27Cl2NS/c23-16-6-7-17(20(24)14-16)18-8-9-21(19-11-13-26-22(18)19)25-12-10-15-4-2-1-3-5-15/h6-7,11,13-15,18,21,25H,1-5,8-10,12H2/p+1/fC22H28Cl2NS/h25H/q+1

InChI_3D 1S/C22H27Cl2NS/c23-16-6-7-17(20(24)14-16)18-8-9-21(19-11-13-26-22(18)19)25-12-10-15-4-2-1-3-5-15/h6-7,11,13-15,18,21,25H,1-5,8-10,12H2/p+1/t18-,21+/m1/s1

AuxInfo 1/1/N:11,12,13,16,17,2,1,14,15,21,3,22,5,4,20,8,6,18,7,9,19,10,25,26,23,24/E:(2,3)(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s2d4;s4d6;d7;;s11;s11;;s14;s12;s13;s6s10s14;s7s15;s16s17;s20;s21;s19s22;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;/rC:-1.2486,2.6727,0;-1.8929,3.4375,0;2.6938,-.3125,0;-.5692,4.5593,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5583,4.3799,0;.0852,3.7964,0;1.736,1.0058,0;4.3891,-6.7273,0;3.5234,-6.2266,0;5.2584,-6.2329,0;0,1.0058,0;;3.527,-5.2215,0;5.262,-5.2277,0;.868,1.5138,0;.868,-.4978,0;4.3963,-4.7169,0;3.2737,-3.3745,0;2.6322,-2.6073,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.2059,5.1418,0;1.0691,3.9748,0;-1.418,2.2023,0;-2.3849,3.3483,0;2.8483,-.788,0;-.4019,5.0305,0;3.7858,.5023,0;4.7087,-7.1118,0;4.0666,-7.1095,0;3.3516,-6.6962,0;3.0312,-6.1385,0;5.7511,-6.1484,0;5.4267,-6.7037,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;3.0345,-5.3075,0;3.3559,-4.7517,0;5.4366,-4.7592,0;5.7539,-5.3173,0;1.1901,1.8962,0;.5468,-.881,0;4.7199,-4.3357,0;2.8901,-3.6952,0;3.6572,-3.0537,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0;

Duplicates CHEMBL5185443_m1_s0_p7;CHEMBL5222017_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p7.sdf

Formula	C₂₂H₂₈Cl₂NS
MW	409.44
InChIKey	YZTPERWKCQTDIN-RHBLTDPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.89
logP	6.5555
PSA	44.85
MR	116.659
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.58844
PM7_Total_Energy_ev	-3971.39893
PM7_Electronic_Energy_ev	-33853.4657
PM7_Dipole_Debye	10.89254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.006
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	417.25
PM7_COSMO_Volue_cubic_ang	486.32
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	12.006
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-7.9565
PM7_Electronigativity_ev	7.9565
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	7.816507253981973
OPENEYE_Name	2-cyclohexylethyl-[(4~{S},7~{R})-7-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]ammonium
SMILES	c1cc(cc(c1C2c3c(ccs3)C(CC2)[NH2+]CCC4CCCCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]CCC1CCCCC1
InChI	1/C22H27Cl2NS/c23-16-6-7-17(20(24)14-16)18-8-9-21(19-11-13-26-22(18)19)25-12-10-15-4-2-1-3-5-15/h6-7,11,13-15,18,21,25H,1-5,8-10,12H2/p+1/fC22H28Cl2NS/h25H/q+1
InChI_3D	1S/C22H27Cl2NS/c23-16-6-7-17(20(24)14-16)18-8-9-21(19-11-13-26-22(18)19)25-12-10-15-4-2-1-3-5-15/h6-7,11,13-15,18,21,25H,1-5,8-10,12H2/p+1/t18-,21+/m1/s1
AuxInfo	1/1/N:11,12,13,16,17,2,1,14,15,21,3,22,5,4,20,8,6,18,7,9,19,10,25,26,23,24/E:(2,3)(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s2d4;s4d6;d7;;s11;s11;;s14;s12;s13;s6s10s14;s7s15;s16s17;s20;s21;s19s22;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;/rC:-1.2486,2.6727,0;-1.8929,3.4375,0;2.6938,-.3125,0;-.5692,4.5593,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5583,4.3799,0;.0852,3.7964,0;1.736,1.0058,0;4.3891,-6.7273,0;3.5234,-6.2266,0;5.2584,-6.2329,0;0,1.0058,0;;3.527,-5.2215,0;5.262,-5.2277,0;.868,1.5138,0;.868,-.4978,0;4.3963,-4.7169,0;3.2737,-3.3745,0;2.6322,-2.6073,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.2059,5.1418,0;1.0691,3.9748,0;-1.418,2.2023,0;-2.3849,3.3483,0;2.8483,-.788,0;-.4019,5.0305,0;3.7858,.5023,0;4.7087,-7.1118,0;4.0666,-7.1095,0;3.3516,-6.6962,0;3.0312,-6.1385,0;5.7511,-6.1484,0;5.4267,-6.7037,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;3.0345,-5.3075,0;3.3559,-4.7517,0;5.4366,-4.7592,0;5.7539,-5.3173,0;1.1901,1.8962,0;.5468,-.881,0;4.7199,-4.3357,0;2.8901,-3.6952,0;3.6572,-3.0537,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0;
Duplicates	CHEMBL5185443_m1_s0_p7;CHEMBL5222017_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p7.sdf