CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186591_m1_s0_p7 (2528449)

Formula C₁₇H₂₀Cl₂NS

MW 341.32

InChIKey AEGPSACYINADAB-PLCXKVKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

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 6.08

logP 4.9935

PSA 44.85

MR 94.7384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.80868

PM7_Total_Energy_ev -3248.73681

PM7_Electronic_Energy_ev -24999.4939

PM7_Dipole_Debye 18.67324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.879

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 340.57

PM7_COSMO_Volue_cubic_ang 399.43

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 11.879

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -7.8925

PM7_Electronigativity_ev 7.8925

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 7.8128127743634765

OPENEYE_Name [(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-isopropyl-ammonium

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]C(C)C)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]C(C)C

InChI 1/C17H19Cl2NS/c1-10(2)20-16-6-4-12(17-13(16)7-8-21-17)11-3-5-14(18)15(19)9-11/h3,5,7-10,12,16,20H,4,6H2,1-2H3/p+1/fC17H20Cl2NS/h20H/q+1

InChI_3D 1S/C17H19Cl2NS/c1-10(2)20-16-6-4-12(17-13(16)7-8-21-17)11-3-5-14(18)15(19)9-11/h3,5,7-10,12,16,20H,4,6H2,1-2H3/p+1/t12-,16+/m1/s1

AuxInfo 1/1/N:15,16,1,11,2,12,3,5,4,17,6,13,7,8,9,14,10,20,21,18,19/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;s6s10s11;s7s12;;;s15s16;s14s17;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;/rC:-1.2443,2.678,0;-1.8919,3.44,0;2.6938,-.3125,0;.0811,3.7979,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5513,4.3857,0;-.5631,4.5695,0;1.736,1.0058,0;0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;2.7926,-2.7991,0;1.3839,-2.6735,0;2.151,-2.032,0;1.5095,-1.2649,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;2.8483,-.788,0;.5734,3.885,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;1.1901,1.8962,0;.5468,-.881,0;2.409,-3.1199,0;3.1133,-3.1827,0;3.1761,-2.4784,0;1.0632,-2.29,0;1.7047,-3.0571,0;1.0004,-2.9943,0;2.5346,-1.7113,0;1.126,-1.5857,0;1.8931,-.9442,0;

Duplicates CHEMBL5186591_m1_s0_p7;CHEMBL5221770_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p7.sdf

Formula	C₁₇H₂₀Cl₂NS
MW	341.32
InChIKey	AEGPSACYINADAB-PLCXKVKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
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	6.08
logP	4.9935
PSA	44.85
MR	94.7384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.80868
PM7_Total_Energy_ev	-3248.73681
PM7_Electronic_Energy_ev	-24999.4939
PM7_Dipole_Debye	18.67324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.879
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	340.57
PM7_COSMO_Volue_cubic_ang	399.43
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	11.879
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-7.8925
PM7_Electronigativity_ev	7.8925
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	7.8128127743634765
OPENEYE_Name	[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-isopropyl-ammonium
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]C(C)C)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]C(C)C
InChI	1/C17H19Cl2NS/c1-10(2)20-16-6-4-12(17-13(16)7-8-21-17)11-3-5-14(18)15(19)9-11/h3,5,7-10,12,16,20H,4,6H2,1-2H3/p+1/fC17H20Cl2NS/h20H/q+1
InChI_3D	1S/C17H19Cl2NS/c1-10(2)20-16-6-4-12(17-13(16)7-8-21-17)11-3-5-14(18)15(19)9-11/h3,5,7-10,12,16,20H,4,6H2,1-2H3/p+1/t12-,16+/m1/s1
AuxInfo	1/1/N:15,16,1,11,2,12,3,5,4,17,6,13,7,8,9,14,10,20,21,18,19/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;s6s10s11;s7s12;;;s15s16;s14s17;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;/rC:-1.2443,2.678,0;-1.8919,3.44,0;2.6938,-.3125,0;.0811,3.7979,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5513,4.3857,0;-.5631,4.5695,0;1.736,1.0058,0;0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;2.7926,-2.7991,0;1.3839,-2.6735,0;2.151,-2.032,0;1.5095,-1.2649,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;2.8483,-.788,0;.5734,3.885,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;1.1901,1.8962,0;.5468,-.881,0;2.409,-3.1199,0;3.1133,-3.1827,0;3.1761,-2.4784,0;1.0632,-2.29,0;1.7047,-3.0571,0;1.0004,-2.9943,0;2.5346,-1.7113,0;1.126,-1.5857,0;1.8931,-.9442,0;
Duplicates	CHEMBL5186591_m1_s0_p7;CHEMBL5221770_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p7.sdf