CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199480_m2_s0_p7 (2542450)

Formula C₁₉H₂₂Cl₂NOS

MW 383.35

InChIKey YUCQHTJROOQWFS-UNKFZDRXNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 4.7641

PSA 54.08

MR 103.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.82575

PM7_Total_Energy_ev -3816.29573

PM7_Electronic_Energy_ev -30915.3575

PM7_Dipole_Debye 13.90302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.899

PM7_LUMO_Energy_ev -3.944

PM7_COSMO_Area_square_ang 366.51

PM7_COSMO_Volue_cubic_ang 439.79

PM7_Electron_Affinity_ev 3.944

PM7_Ionization_Energy_ev 11.899

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -7.9215

PM7_Electronigativity_ev 7.9215

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 7.888141074795726

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

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]C4CCOCC4)Cl)Cl

Canonical_SMILES Clc1cc(ccc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]C1CCOCC1

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/p+1/fC19H22Cl2NOS/h22H/q+1

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/p+1/t14-,18+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OSClClHHHHHHHHHHHHHHHHHHHHHH/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;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;;3.9805,-3.6808,0;2.2455,-3.6796,0;3.9798,-4.686,0;2.2448,-4.6848,0;.868,1.5138,0;.868,-.4978,0;3.1133,-3.1827,0;1.9907,-1.8402,0;3.1119,-5.1931,0;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;4.1509,-3.2107,0;4.4729,-3.7675,0;1.7529,-3.7656,0;2.0757,-3.2093,0;4.4721,-4.5985,0;4.1523,-5.1553,0;2.0716,-5.1538,0;1.7526,-4.5967,0;1.1901,1.8962,0;.5468,-.881,0;3.4346,-2.7996,0;2.3742,-1.5195,0;1.6071,-2.161,0;

Duplicates CHEMBL5199480_m2_s0_p7;CHEMBL5222588_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p7.sdf

Formula	C₁₉H₂₂Cl₂NOS
MW	383.35
InChIKey	YUCQHTJROOQWFS-UNKFZDRXNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	4.7641
PSA	54.08
MR	103.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.82575
PM7_Total_Energy_ev	-3816.29573
PM7_Electronic_Energy_ev	-30915.3575
PM7_Dipole_Debye	13.90302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.899
PM7_LUMO_Energy_ev	-3.944
PM7_COSMO_Area_square_ang	366.51
PM7_COSMO_Volue_cubic_ang	439.79
PM7_Electron_Affinity_ev	3.944
PM7_Ionization_Energy_ev	11.899
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-7.9215
PM7_Electronigativity_ev	7.9215
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	7.888141074795726
OPENEYE_Name	[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-tetrahydropyran-4-yl-ammonium
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]C4CCOCC4)Cl)Cl
Canonical_SMILES	Clc1cc(ccc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]C1CCOCC1
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/p+1/fC19H22Cl2NOS/h22H/q+1
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/p+1/t14-,18+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OSClClHHHHHHHHHHHHHHHHHHHHHH/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;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;;3.9805,-3.6808,0;2.2455,-3.6796,0;3.9798,-4.686,0;2.2448,-4.6848,0;.868,1.5138,0;.868,-.4978,0;3.1133,-3.1827,0;1.9907,-1.8402,0;3.1119,-5.1931,0;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;4.1509,-3.2107,0;4.4729,-3.7675,0;1.7529,-3.7656,0;2.0757,-3.2093,0;4.4721,-4.5985,0;4.1523,-5.1553,0;2.0716,-5.1538,0;1.7526,-4.5967,0;1.1901,1.8962,0;.5468,-.881,0;3.4346,-2.7996,0;2.3742,-1.5195,0;1.6071,-2.161,0;
Duplicates	CHEMBL5199480_m2_s0_p7;CHEMBL5222588_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199480_m2_s0_p7.sdf