CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104682 (4866)

Formula C₂₆H₂₃NO₂S

MW 413.53

InChIKey WJKXTEXQFFTJQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

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 5.48

logP 5.8055

PSA 57.78

MR 129.66

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.20116

PM7_Total_Energy_ev -4456.19361

PM7_Electronic_Energy_ev -36723.70878

PM7_Dipole_Debye 4.96291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 428.07

PM7_COSMO_Volue_cubic_ang 492.09

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 2.8390197082160227

OPENEYE_Name 2-[4-(4-methyl-1-naphthyl)phenyl]-6-morpholino-thiopyran-4-one

SMILES c1ccc2c(c1)c(ccc2C)c3ccc(cc3)c4cc(=O)cc(s4)N5CCOCC5

Canonical_SMILES O=c1cc(sc(c1)c1ccc(cc1)c1ccc(c2c1cccc2)C)N1CCOCC1

InChI 1/C26H23NO2S/c1-18-6-11-23(24-5-3-2-4-22(18)24)19-7-9-20(10-8-19)25-16-21(28)17-26(30-25)27-12-14-29-15-13-27/h2-11,16-17H,12-15H2,1H3

InChI_3D 1S/C26H23NO2S/c1-18-6-11-23(24-5-3-2-4-22(18)24)19-7-9-20(10-8-19)25-16-21(28)17-26(30-25)27-12-14-29-15-13-27/h2-11,16-17H,12-15H2,1H3

AuxInfo 1/0/N:26,2,1,4,3,10,5,6,8,9,7,22,23,24,25,17,18,16,13,15,21,12,14,11,19,20,27,28,29,30/E:(7,8)(9,10)(12,13)(14,15)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;d3;d4s11;s5d6;d7s11s13;s8d9;d10s12;;;s15d17;d18;s17s18;;;s22;s23;s16;s20s22s23;d21;s24s25;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:-5.8496,-3.4117,0;-6.7176,-3.9195,0;-4.9816,-3.9094,0;-6.7176,-4.9251,0;-2.6025,-3.5232,0;-1.7262,-5.0206,0;-4.0967,-6.4119,0;-1.735,-3.0154,0;-.8586,-4.5129,0;-4.9654,-6.9187,0;-4.9724,-4.911,0;-5.8411,-5.4177,0;-2.5937,-4.5232,0;-4.1041,-5.4071,0;-.8586,-3.5077,0;-5.8414,-6.4206,0;.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;-6.7058,-6.9233,0;.8675,-.4975,0;2.6071,-3.495,0;.8675,1.5129,0;-.0045,-1.9975,0;-5.8518,-2.9117,0;-7.1514,-3.6708,0;-4.5502,-3.6567,0;-7.1492,-5.1776,0;-3.0374,-3.2764,0;-1.7239,-5.5206,0;-3.6622,-6.6594,0;-1.7394,-2.5155,0;-.4249,-4.7616,0;-4.9627,-7.4187,0;.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;-6.9572,-6.491,0;-6.4545,-7.3555,0;-7.1381,-7.1746,0;

Duplicates CHEMBL104682

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104682.sdf

Formula	C₂₆H₂₃NO₂S
MW	413.53
InChIKey	WJKXTEXQFFTJQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
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	5.48
logP	5.8055
PSA	57.78
MR	129.66
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.20116
PM7_Total_Energy_ev	-4456.19361
PM7_Electronic_Energy_ev	-36723.70878
PM7_Dipole_Debye	4.96291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	428.07
PM7_COSMO_Volue_cubic_ang	492.09
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	2.8390197082160227
OPENEYE_Name	2-[4-(4-methyl-1-naphthyl)phenyl]-6-morpholino-thiopyran-4-one
SMILES	c1ccc2c(c1)c(ccc2C)c3ccc(cc3)c4cc(=O)cc(s4)N5CCOCC5
Canonical_SMILES	O=c1cc(sc(c1)c1ccc(cc1)c1ccc(c2c1cccc2)C)N1CCOCC1
InChI	1/C26H23NO2S/c1-18-6-11-23(24-5-3-2-4-22(18)24)19-7-9-20(10-8-19)25-16-21(28)17-26(30-25)27-12-14-29-15-13-27/h2-11,16-17H,12-15H2,1H3
InChI_3D	1S/C26H23NO2S/c1-18-6-11-23(24-5-3-2-4-22(18)24)19-7-9-20(10-8-19)25-16-21(28)17-26(30-25)27-12-14-29-15-13-27/h2-11,16-17H,12-15H2,1H3
AuxInfo	1/0/N:26,2,1,4,3,10,5,6,8,9,7,22,23,24,25,17,18,16,13,15,21,12,14,11,19,20,27,28,29,30/E:(7,8)(9,10)(12,13)(14,15)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;d3;d4s11;s5d6;d7s11s13;s8d9;d10s12;;;s15d17;d18;s17s18;;;s22;s23;s16;s20s22s23;d21;s24s25;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:-5.8496,-3.4117,0;-6.7176,-3.9195,0;-4.9816,-3.9094,0;-6.7176,-4.9251,0;-2.6025,-3.5232,0;-1.7262,-5.0206,0;-4.0967,-6.4119,0;-1.735,-3.0154,0;-.8586,-4.5129,0;-4.9654,-6.9187,0;-4.9724,-4.911,0;-5.8411,-5.4177,0;-2.5937,-4.5232,0;-4.1041,-5.4071,0;-.8586,-3.5077,0;-5.8414,-6.4206,0;.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;-6.7058,-6.9233,0;.8675,-.4975,0;2.6071,-3.495,0;.8675,1.5129,0;-.0045,-1.9975,0;-5.8518,-2.9117,0;-7.1514,-3.6708,0;-4.5502,-3.6567,0;-7.1492,-5.1776,0;-3.0374,-3.2764,0;-1.7239,-5.5206,0;-3.6622,-6.6594,0;-1.7394,-2.5155,0;-.4249,-4.7616,0;-4.9627,-7.4187,0;.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;-6.9572,-6.491,0;-6.4545,-7.3555,0;-7.1381,-7.1746,0;
Duplicates	CHEMBL104682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104682.sdf