CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186591_m1_s0_p0 (2528448)

Formula C₁₇H₁₉Cl₂NS

MW 340.31

InChIKey AEGPSACYINADAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 6.4106

PSA 40.27

MR 93.4807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.00234

PM7_Total_Energy_ev -3241.26778

PM7_Electronic_Energy_ev -24631.18145

PM7_Dipole_Debye 4.13434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 337.07

PM7_COSMO_Volue_cubic_ang 394.73

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.673478380315337

OPENEYE_Name (4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-isopropyl-4,5,6,7-tetrahydrobenzothiophen-4-amine

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)NC(C)C)Cl)Cl

Canonical_SMILES CC(N[C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl)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

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/t12-,16+/m1/s1

AuxInfo 1/0/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)/rA:40cCCCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHHHHHH/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;/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;2.5862,-3.1229,0;.708,-2.4358,0;1.6471,-2.7794,0;1.9907,-1.8402,0;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;2.4144,-3.5925,0;2.758,-2.6534,0;3.0558,-3.2947,0;.8797,-1.9662,0;.5362,-2.9054,0;.2384,-2.264,0;1.4753,-3.2489,0;2.4832,-1.7542,0;

Duplicates CHEMBL5186591_m1_s0_p0;CHEMBL5221770_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p0.sdf

Formula	C₁₇H₁₉Cl₂NS
MW	340.31
InChIKey	AEGPSACYINADAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	6.4106
PSA	40.27
MR	93.4807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.00234
PM7_Total_Energy_ev	-3241.26778
PM7_Electronic_Energy_ev	-24631.18145
PM7_Dipole_Debye	4.13434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	337.07
PM7_COSMO_Volue_cubic_ang	394.73
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.673478380315337
OPENEYE_Name	(4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-isopropyl-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NC(C)C)Cl)Cl
Canonical_SMILES	CC(N[C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl)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
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/t12-,16+/m1/s1
AuxInfo	1/0/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)/rA:40cCCCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHHHHHH/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;/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;2.5862,-3.1229,0;.708,-2.4358,0;1.6471,-2.7794,0;1.9907,-1.8402,0;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;2.4144,-3.5925,0;2.758,-2.6534,0;3.0558,-3.2947,0;.8797,-1.9662,0;.5362,-2.9054,0;.2384,-2.264,0;1.4753,-3.2489,0;2.4832,-1.7542,0;
Duplicates	CHEMBL5186591_m1_s0_p0;CHEMBL5221770_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186591_m1_s0_p0.sdf