CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199508_m1_s0_p7 (2542480)

Formula C₁₅H₁₆Cl₂NS

MW 313.26

InChIKey OMKKNFLNSYUKSU-TVQINHDRNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

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 5.14

logP 4.2149

PSA 44.85

MR 85.1244

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.6546

PM7_Total_Energy_ev -2948.46874

PM7_Electronic_Energy_ev -21166.75939

PM7_Dipole_Debye 20.10874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.934

PM7_LUMO_Energy_ev -4.087

PM7_COSMO_Area_square_ang 307.43

PM7_COSMO_Volue_cubic_ang 354.55

PM7_Electron_Affinity_ev 4.087

PM7_Ionization_Energy_ev 11.934

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -8.0105

PM7_Electronigativity_ev 8.0105

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 8.177406684083088

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

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

Canonical_SMILES C[NH2+][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/p+1/fC15H16Cl2NS/h18H/q+1

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/p+1/t10-,14+/m1/s1

AuxInfo 1/1/N:15,1,11,2,12,3,5,4,6,13,7,8,9,14,10,18,19,16,17/F:m/rA:35cCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHH/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;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;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;1.7675,-2.3528,0;2.5346,-1.7113,0;2.4718,-2.4156,0;1.126,-1.5857,0;1.8931,-.9442,0;

Duplicates CHEMBL5199508_m1_s0_p7;CHEMBL5222570_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p7.sdf

Formula	C₁₅H₁₆Cl₂NS
MW	313.26
InChIKey	OMKKNFLNSYUKSU-TVQINHDRNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
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	5.14
logP	4.2149
PSA	44.85
MR	85.1244
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.6546
PM7_Total_Energy_ev	-2948.46874
PM7_Electronic_Energy_ev	-21166.75939
PM7_Dipole_Debye	20.10874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.934
PM7_LUMO_Energy_ev	-4.087
PM7_COSMO_Area_square_ang	307.43
PM7_COSMO_Volue_cubic_ang	354.55
PM7_Electron_Affinity_ev	4.087
PM7_Ionization_Energy_ev	11.934
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-8.0105
PM7_Electronigativity_ev	8.0105
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	8.177406684083088
OPENEYE_Name	[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-methyl-ammonium
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]C)Cl)Cl
Canonical_SMILES	C[NH2+][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/p+1/fC15H16Cl2NS/h18H/q+1
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/p+1/t10-,14+/m1/s1
AuxInfo	1/1/N:15,1,11,2,12,3,5,4,6,13,7,8,9,14,10,18,19,16,17/F:m/rA:35cCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHH/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;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;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;1.7675,-2.3528,0;2.5346,-1.7113,0;2.4718,-2.4156,0;1.126,-1.5857,0;1.8931,-.9442,0;
Duplicates	CHEMBL5199508_m1_s0_p7;CHEMBL5222570_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199508_m1_s0_p7.sdf