CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199508_m1_s0_p0 (2542479)

Formula C₁₅H₁₅Cl₂NS

MW 312.26

InChIKey OMKKNFLNSYUKSU-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

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 5.14

logP 5.632

PSA 40.27

MR 83.8667

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.24863

PM7_Total_Energy_ev -2941.32632

PM7_Electronic_Energy_ev -20815.96755

PM7_Dipole_Debye 4.04096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 305.07

PM7_COSMO_Volue_cubic_ang 351.41

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.6824317258276564

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

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

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

InChI 1/C15H15Cl2NS/c1-18-14-5-3-10(15-11(14)6-7-19-15)9-2-4-12(16)13(17)8-9/h2,4,6-8,10,14,18H,3,5H2,1H3

InChI_3D 1S/C15H15Cl2NS/c1-18-14-5-3-10(15-11(14)6-7-19-15)9-2-4-12(16)13(17)8-9/h2,4,6-8,10,14,18H,3,5H2,1H3/t10-,14+/m1/s1

AuxInfo 1/0/N:15,1,11,2,12,3,5,4,6,13,7,8,9,14,10,18,19,16,17/rA:34cCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;s6s10s11;s7s12;;s14s15;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;/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;1.1659,-2.204,0;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;1.6355,-2.3758,0;.9942,-2.6736,0;.6964,-2.0322,0;2.0021,-1.1789,0;

Duplicates CHEMBL5199508_m1_s0_p0;CHEMBL5222570_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p0.sdf

Formula	C₁₅H₁₅Cl₂NS
MW	312.26
InChIKey	OMKKNFLNSYUKSU-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
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	5.14
logP	5.632
PSA	40.27
MR	83.8667
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.24863
PM7_Total_Energy_ev	-2941.32632
PM7_Electronic_Energy_ev	-20815.96755
PM7_Dipole_Debye	4.04096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	305.07
PM7_COSMO_Volue_cubic_ang	351.41
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.6824317258276564
OPENEYE_Name	(4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-methyl-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NC)Cl)Cl
Canonical_SMILES	CN[C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl
InChI	1/C15H15Cl2NS/c1-18-14-5-3-10(15-11(14)6-7-19-15)9-2-4-12(16)13(17)8-9/h2,4,6-8,10,14,18H,3,5H2,1H3
InChI_3D	1S/C15H15Cl2NS/c1-18-14-5-3-10(15-11(14)6-7-19-15)9-2-4-12(16)13(17)8-9/h2,4,6-8,10,14,18H,3,5H2,1H3/t10-,14+/m1/s1
AuxInfo	1/0/N:15,1,11,2,12,3,5,4,6,13,7,8,9,14,10,18,19,16,17/rA:34cCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;s6s10s11;s7s12;;s14s15;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;/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;1.1659,-2.204,0;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;1.6355,-2.3758,0;.9942,-2.6736,0;.6964,-2.0322,0;2.0021,-1.1789,0;
Duplicates	CHEMBL5199508_m1_s0_p0;CHEMBL5222570_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p0.sdf