CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188630_m1_s0_p0 (2530619)

Formula C₂₁H₁₉Cl₂NS

MW 388.35

InChIKey VMNQRUJFAVVALL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

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 6.83

logP 7.2024

PSA 40.27

MR 108.354

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.22309

PM7_Total_Energy_ev -3731.95451

PM7_Electronic_Energy_ev -29531.92098

PM7_Dipole_Debye 3.65162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 383.39

PM7_COSMO_Volue_cubic_ang 448.31

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.6930930281268703

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

SMILES c1ccc(cc1)CNC2c3ccsc3C(CC2)c4ccc(c(c4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCc1ccccc1

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

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/t16-,20+/m1/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHHHHHH/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;/rC:.6128,-5.6065,0;1.5984,-5.4373,0;-.031,-4.8412,0;-1.2443,2.678,0;1.9438,-4.4933,0;.3144,-3.8972,0;-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;1.3035,-3.7185,0;-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;1.6471,-2.7794,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;.441,-6.0761,0;1.9186,-5.8214,0;-.5234,-4.928,0;-1.4137,2.2076,0;2.4366,-4.4088,0;-.0075,-3.5146,0;-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;2.1166,-2.9512,0;1.1775,-2.6076,0;2.4832,-1.7542,0;

Duplicates CHEMBL5188630_m1_s0_p0;CHEMBL5221981_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p0.sdf

Formula	C₂₁H₁₉Cl₂NS
MW	388.35
InChIKey	VMNQRUJFAVVALL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
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	6.83
logP	7.2024
PSA	40.27
MR	108.354
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.22309
PM7_Total_Energy_ev	-3731.95451
PM7_Electronic_Energy_ev	-29531.92098
PM7_Dipole_Debye	3.65162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	383.39
PM7_COSMO_Volue_cubic_ang	448.31
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.6930930281268703
OPENEYE_Name	(4~{S},7~{R})-~{N}-benzyl-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1ccc(cc1)CNC2c3ccsc3C(CC2)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCc1ccccc1
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
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/t16-,20+/m1/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHHHHHH/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;/rC:.6128,-5.6065,0;1.5984,-5.4373,0;-.031,-4.8412,0;-1.2443,2.678,0;1.9438,-4.4933,0;.3144,-3.8972,0;-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;1.3035,-3.7185,0;-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;1.6471,-2.7794,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;.441,-6.0761,0;1.9186,-5.8214,0;-.5234,-4.928,0;-1.4137,2.2076,0;2.4366,-4.4088,0;-.0075,-3.5146,0;-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;2.1166,-2.9512,0;1.1775,-2.6076,0;2.4832,-1.7542,0;
Duplicates	CHEMBL5188630_m1_s0_p0;CHEMBL5221981_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188630_m1_s0_p0.sdf