CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102581 (2727)

Formula C₂₃H₁₉NO₂S₂

MW 405.53

InChIKey ABOSKNBFTLZPNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.5586

PSA 86.02

MR 122.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.63697

PM7_Total_Energy_ev -4210.23552

PM7_Electronic_Energy_ev -32896.76581

PM7_Dipole_Debye 4.80232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 406.51

PM7_COSMO_Volue_cubic_ang 462.91

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.870493579715813

OPENEYE_Name 2-[4-(benzothiophen-3-yl)phenyl]-6-morpholino-thiopyran-4-one

SMILES c1ccc2c(c1)c(cs2)c3ccc(cc3)c4cc(=O)cc(s4)N5CCOCC5

Canonical_SMILES O=c1cc(sc(c1)c1ccc(cc1)c1csc2c1cccc2)N1CCOCC1

InChI 1/C23H19NO2S2/c25-18-13-22(28-23(14-18)24-9-11-26-12-10-24)17-7-5-16(6-8-17)20-15-27-21-4-2-1-3-19(20)21/h1-8,13-15H,9-12H2

InChI_3D 1S/C23H19NO2S2/c25-18-13-22(28-23(14-18)24-9-11-26-12-10-24)17-7-5-16(6-8-17)20-15-27-21-4-2-1-3-19(20)21/h1-8,13-15H,9-12H2

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,20,21,22,23,15,16,9,11,13,19,10,12,14,17,18,24,25,26,27,28/E:(5,6)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;d9s10s11;s6d7;d8s10;;;s13d15;d16;s15s16;;;s20;s21;s18s20s21;d19;s22s23;s9s14;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.1863,-7.7266,0;-4.1689,-7.9416,0;-2.8855,-6.7723,0;-2.6025,-3.5232,0;-1.7262,-5.0206,0;-1.735,-3.0154,0;-.8586,-4.5129,0;-4.8506,-7.2022,0;-4.3793,-4.6241,0;-3.5562,-6.0305,0;-2.5937,-4.5232,0;-3.4568,-5.0283,0;-.8586,-3.5077,0;-4.5399,-6.2457,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;.8675,-1.4975,0;1.7396,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;2.6071,-3.495,0;.8675,1.5129,0;-5.0485,-5.3765,0;-.0045,-1.9975,0;-2.849,-8.0957,0;-4.3191,-8.4185,0;-2.397,-6.6657,0;-3.0374,-3.2764,0;-1.7239,-5.5206,0;-1.7394,-2.5155,0;-.4249,-4.7616,0;-5.3391,-7.3091,0;-4.4862,-4.1357,0;.8786,-4.0026,0;2.1721,-1.7469,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates CHEMBL102581

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102581.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102581.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102581.sdf

Formula	C₂₃H₁₉NO₂S₂
MW	405.53
InChIKey	ABOSKNBFTLZPNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.5586
PSA	86.02
MR	122.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.63697
PM7_Total_Energy_ev	-4210.23552
PM7_Electronic_Energy_ev	-32896.76581
PM7_Dipole_Debye	4.80232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	406.51
PM7_COSMO_Volue_cubic_ang	462.91
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.870493579715813
OPENEYE_Name	2-[4-(benzothiophen-3-yl)phenyl]-6-morpholino-thiopyran-4-one
SMILES	c1ccc2c(c1)c(cs2)c3ccc(cc3)c4cc(=O)cc(s4)N5CCOCC5
Canonical_SMILES	O=c1cc(sc(c1)c1ccc(cc1)c1csc2c1cccc2)N1CCOCC1
InChI	1/C23H19NO2S2/c25-18-13-22(28-23(14-18)24-9-11-26-12-10-24)17-7-5-16(6-8-17)20-15-27-21-4-2-1-3-19(20)21/h1-8,13-15H,9-12H2
InChI_3D	1S/C23H19NO2S2/c25-18-13-22(28-23(14-18)24-9-11-26-12-10-24)17-7-5-16(6-8-17)20-15-27-21-4-2-1-3-19(20)21/h1-8,13-15H,9-12H2
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,20,21,22,23,15,16,9,11,13,19,10,12,14,17,18,24,25,26,27,28/E:(5,6)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;d9s10s11;s6d7;d8s10;;;s13d15;d16;s15s16;;;s20;s21;s18s20s21;d19;s22s23;s9s14;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.1863,-7.7266,0;-4.1689,-7.9416,0;-2.8855,-6.7723,0;-2.6025,-3.5232,0;-1.7262,-5.0206,0;-1.735,-3.0154,0;-.8586,-4.5129,0;-4.8506,-7.2022,0;-4.3793,-4.6241,0;-3.5562,-6.0305,0;-2.5937,-4.5232,0;-3.4568,-5.0283,0;-.8586,-3.5077,0;-4.5399,-6.2457,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;.8675,-1.4975,0;1.7396,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;2.6071,-3.495,0;.8675,1.5129,0;-5.0485,-5.3765,0;-.0045,-1.9975,0;-2.849,-8.0957,0;-4.3191,-8.4185,0;-2.397,-6.6657,0;-3.0374,-3.2764,0;-1.7239,-5.5206,0;-1.7394,-2.5155,0;-.4249,-4.7616,0;-5.3391,-7.3091,0;-4.4862,-4.1357,0;.8786,-4.0026,0;2.1721,-1.7469,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	CHEMBL102581
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102581.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102581.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102581.sdf