CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199480_m2_s0_p0 (2542449)

Formula C₁₉H₂₁Cl₂NOS

MW 382.35

InChIKey YUCQHTJROOQWFS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 6.1812

PSA 49.5

MR 102.066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.34311

PM7_Total_Energy_ev -3808.92731

PM7_Electronic_Energy_ev -30497.69193

PM7_Dipole_Debye 3.48267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 364.77

PM7_COSMO_Volue_cubic_ang 436.71

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.7271850789096126

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

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)NC4CCOCC4)Cl)Cl

Canonical_SMILES Clc1cc(ccc1Cl)[C@H]1CC[C@@H](c2c1scc2)NC1CCOCC1

InChI 1/C19H21Cl2NOS/c20-16-3-1-12(11-17(16)21)14-2-4-18(15-7-10-24-19(14)15)22-13-5-8-23-9-6-13/h1,3,7,10-11,13-14,18,22H,2,4-6,8-9H2

InChI_3D 1S/C19H21Cl2NOS/c20-16-3-1-12(11-17(16)21)14-2-4-18(15-7-10-24-19(14)15)22-13-5-8-23-9-6-13/h1,3,7,10-11,13-14,18,22H,2,4-6,8-9H2/t14-,18+/m1/s1

AuxInfo 1/0/N:1,11,2,12,13,14,3,15,16,5,4,6,19,17,7,8,9,18,10,23,24,20,21,22/E:(5,6)(8,9)/rA:45cCCCCCCCCCCCCCCCCCCCNOSClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;s18s19;s15s16;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/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;;.7424,-4.2462,0;2.3743,-3.6571,0;1.0837,-5.1917,0;2.7156,-4.6026,0;.868,1.5138,0;.868,-.4978,0;1.3894,-3.4837,0;1.9907,-1.8402,0;2.072,-5.3747,0;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;.4227,-3.8617,0;.3085,-4.4947,0;2.8668,-3.5711,0;2.3746,-3.1571,0;.5909,-5.2763,0;1.0804,-5.6917,0;3.0375,-4.9852,0;3.1488,-4.3529,0;1.1901,1.8962,0;.5468,-.881,0;.9573,-3.2322,0;2.4832,-1.7542,0;

Duplicates CHEMBL5199480_m2_s0_p0;CHEMBL5222588_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p0.sdf

Formula	C₁₉H₂₁Cl₂NOS
MW	382.35
InChIKey	YUCQHTJROOQWFS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	6.1812
PSA	49.5
MR	102.066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.34311
PM7_Total_Energy_ev	-3808.92731
PM7_Electronic_Energy_ev	-30497.69193
PM7_Dipole_Debye	3.48267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	364.77
PM7_COSMO_Volue_cubic_ang	436.71
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.7271850789096126
OPENEYE_Name	~{N}-[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]tetrahydropyran-4-amine
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NC4CCOCC4)Cl)Cl
Canonical_SMILES	Clc1cc(ccc1Cl)[C@H]1CC[C@@H](c2c1scc2)NC1CCOCC1
InChI	1/C19H21Cl2NOS/c20-16-3-1-12(11-17(16)21)14-2-4-18(15-7-10-24-19(14)15)22-13-5-8-23-9-6-13/h1,3,7,10-11,13-14,18,22H,2,4-6,8-9H2
InChI_3D	1S/C19H21Cl2NOS/c20-16-3-1-12(11-17(16)21)14-2-4-18(15-7-10-24-19(14)15)22-13-5-8-23-9-6-13/h1,3,7,10-11,13-14,18,22H,2,4-6,8-9H2/t14-,18+/m1/s1
AuxInfo	1/0/N:1,11,2,12,13,14,3,15,16,5,4,6,19,17,7,8,9,18,10,23,24,20,21,22/E:(5,6)(8,9)/rA:45cCCCCCCCCCCCCCCCCCCCNOSClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;s18s19;s15s16;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/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;;.7424,-4.2462,0;2.3743,-3.6571,0;1.0837,-5.1917,0;2.7156,-4.6026,0;.868,1.5138,0;.868,-.4978,0;1.3894,-3.4837,0;1.9907,-1.8402,0;2.072,-5.3747,0;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;.4227,-3.8617,0;.3085,-4.4947,0;2.8668,-3.5711,0;2.3746,-3.1571,0;.5909,-5.2763,0;1.0804,-5.6917,0;3.0375,-4.9852,0;3.1488,-4.3529,0;1.1901,1.8962,0;.5468,-.881,0;.9573,-3.2322,0;2.4832,-1.7542,0;
Duplicates	CHEMBL5199480_m2_s0_p0;CHEMBL5222588_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p0.sdf