CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188630_m1_s0_p7 (2530620)

Formula C₂₁H₂₀Cl₂NS

MW 389.36

InChIKey VMNQRUJFAVVALL-PGFQLGLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

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 6.83

logP 5.7853

PSA 44.85

MR 109.611

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.12651

PM7_Total_Energy_ev -3739.33162

PM7_Electronic_Energy_ev -29976.54706

PM7_Dipole_Debye 15.05764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.848

PM7_LUMO_Energy_ev -3.981

PM7_COSMO_Area_square_ang 385.66

PM7_COSMO_Volue_cubic_ang 450.62

PM7_Electron_Affinity_ev 3.981

PM7_Ionization_Energy_ev 11.848

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -7.9145

PM7_Electronigativity_ev 7.9145

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 7.962286799288166

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

SMILES c1ccc(cc1)C[NH2+]C2c3ccsc3C(CC2)c4ccc(c(c4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]Cc1ccccc1

InChI 1/C21H19Cl2NS/c22-18-8-6-15(12-19(18)23)16-7-9-20(17-10-11-25-21(16)17)24-13-14-4-2-1-3-5-14/h1-6,8,10-12,16,20,24H,7,9,13H2/p+1/fC21H20Cl2NS/h24H/q+1

InChI_3D 1S/C21H19Cl2NS/c22-18-8-6-15(12-19(18)23)16-7-9-20(17-10-11-25-21(16)17)24-13-14-4-2-1-3-5-14/h1-6,8,10-12,16,20,24H,7,9,13H2/p+1/t16-,20+/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,17,7,18,8,10,9,21,13,11,19,12,14,15,20,16,24,25,22,23/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4d9;s8;d5s6;s7;s9d14;d12;;s17;s11s16s17;s12s18;s13;s20s21;s10s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:4.5634,-4.9167,0;3.5788,-5.0915,0;4.9097,-3.9785,0;-1.2443,2.678,0;2.9339,-4.3204,0;4.2649,-3.2074,0;-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;3.2737,-3.3745,0;-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;2.6322,-2.6073,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;4.8842,-5.3002,0;3.4077,-5.5613,0;5.4024,-3.8932,0;-1.4137,2.2076,0;2.4416,-4.4079,0;4.438,-2.7384,0;-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;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0;

Duplicates CHEMBL5188630_m1_s0_p7;CHEMBL5221981_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p7.sdf

Formula	C₂₁H₂₀Cl₂NS
MW	389.36
InChIKey	VMNQRUJFAVVALL-PGFQLGLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
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	6.83
logP	5.7853
PSA	44.85
MR	109.611
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.12651
PM7_Total_Energy_ev	-3739.33162
PM7_Electronic_Energy_ev	-29976.54706
PM7_Dipole_Debye	15.05764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.848
PM7_LUMO_Energy_ev	-3.981
PM7_COSMO_Area_square_ang	385.66
PM7_COSMO_Volue_cubic_ang	450.62
PM7_Electron_Affinity_ev	3.981
PM7_Ionization_Energy_ev	11.848
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-7.9145
PM7_Electronigativity_ev	7.9145
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	7.962286799288166
OPENEYE_Name	benzyl-[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]ammonium
SMILES	c1ccc(cc1)C[NH2+]C2c3ccsc3C(CC2)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]Cc1ccccc1
InChI	1/C21H19Cl2NS/c22-18-8-6-15(12-19(18)23)16-7-9-20(17-10-11-25-21(16)17)24-13-14-4-2-1-3-5-14/h1-6,8,10-12,16,20,24H,7,9,13H2/p+1/fC21H20Cl2NS/h24H/q+1
InChI_3D	1S/C21H19Cl2NS/c22-18-8-6-15(12-19(18)23)16-7-9-20(17-10-11-25-21(16)17)24-13-14-4-2-1-3-5-14/h1-6,8,10-12,16,20,24H,7,9,13H2/p+1/t16-,20+/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,17,7,18,8,10,9,21,13,11,19,12,14,15,20,16,24,25,22,23/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4d9;s8;d5s6;s7;s9d14;d12;;s17;s11s16s17;s12s18;s13;s20s21;s10s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:4.5634,-4.9167,0;3.5788,-5.0915,0;4.9097,-3.9785,0;-1.2443,2.678,0;2.9339,-4.3204,0;4.2649,-3.2074,0;-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;3.2737,-3.3745,0;-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;2.6322,-2.6073,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;4.8842,-5.3002,0;3.4077,-5.5613,0;5.4024,-3.8932,0;-1.4137,2.2076,0;2.4416,-4.4079,0;4.438,-2.7384,0;-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;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0;
Duplicates	CHEMBL5188630_m1_s0_p7;CHEMBL5221981_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p7.sdf