CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105678 (5892)

Formula C₂₅H₂₁NO₂S

MW 399.51

InChIKey RPXUZXKPLIIOMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

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 5.18

logP 5.4971

PSA 57.78

MR 124.694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.16579

PM7_Total_Energy_ev -4306.08187

PM7_Electronic_Energy_ev -34619.65265

PM7_Dipole_Debye 4.58885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 411.04

PM7_COSMO_Volue_cubic_ang 474.11

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 2.9493319724419496

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

SMILES c1ccc2c(c1)cccc2c3ccc(cc3)c4cc(=O)cc(s4)N5CCOCC5

Canonical_SMILES O=c1cc(sc(c1)c1ccc(cc1)c1cccc2c1cccc2)N1CCOCC1

InChI 1/C25H21NO2S/c27-21-16-24(29-25(17-21)26-12-14-28-15-13-26)20-10-8-19(9-11-20)23-7-3-5-18-4-1-2-6-22(18)23/h1-11,16-17H,12-15H2

InChI_3D 1S/C25H21NO2S/c27-21-16-24(29-25(17-21)26-12-14-28-15-13-26)20-10-8-19(9-11-20)23-7-3-5-18-4-1-2-6-22(18)23/h1-11,16-17H,12-15H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,22,23,24,25,17,18,12,14,16,21,13,15,19,20,26,27,28,29/E:(8,9)(10,11)(12,13)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;d7s13s14;s10d11;;;s16d17;d18;s17s18;;;s22;s23;s20s22s23;d21;s24s25;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-6.7193,-3.919,0;-5.8499,-3.4134,0;-4.9703,-6.9216,0;-6.7132,-4.9195,0;-4.9746,-3.9083,0;-5.8413,-6.4206,0;-4.1016,-6.4148,0;-2.6025,-3.5232,0;-1.7262,-5.0206,0;-1.735,-3.0154,0;-.8586,-4.5129,0;-5.8459,-5.4206,0;-4.9772,-4.9138,0;-2.5937,-4.5232,0;-4.1041,-5.4071,0;-.8586,-3.5077,0;.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;-.0045,-1.9975,0;-7.1534,-3.6711,0;-5.853,-2.9134,0;-4.9687,-7.4216,0;-7.1455,-5.1708,0;-4.5424,-3.6569,0;-6.2736,-6.672,0;-3.6677,-6.6633,0;-3.0374,-3.2764,0;-1.7239,-5.5206,0;-1.7394,-2.5155,0;-.4249,-4.7616,0;.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 CHEMBL105678

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105678.sdf

Formula	C₂₅H₂₁NO₂S
MW	399.51
InChIKey	RPXUZXKPLIIOMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
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	5.18
logP	5.4971
PSA	57.78
MR	124.694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.16579
PM7_Total_Energy_ev	-4306.08187
PM7_Electronic_Energy_ev	-34619.65265
PM7_Dipole_Debye	4.58885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	411.04
PM7_COSMO_Volue_cubic_ang	474.11
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	2.9493319724419496
OPENEYE_Name	2-morpholino-6-[4-(1-naphthyl)phenyl]thiopyran-4-one
SMILES	c1ccc2c(c1)cccc2c3ccc(cc3)c4cc(=O)cc(s4)N5CCOCC5
Canonical_SMILES	O=c1cc(sc(c1)c1ccc(cc1)c1cccc2c1cccc2)N1CCOCC1
InChI	1/C25H21NO2S/c27-21-16-24(29-25(17-21)26-12-14-28-15-13-26)20-10-8-19(9-11-20)23-7-3-5-18-4-1-2-6-22(18)23/h1-11,16-17H,12-15H2
InChI_3D	1S/C25H21NO2S/c27-21-16-24(29-25(17-21)26-12-14-28-15-13-26)20-10-8-19(9-11-20)23-7-3-5-18-4-1-2-6-22(18)23/h1-11,16-17H,12-15H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,22,23,24,25,17,18,12,14,16,21,13,15,19,20,26,27,28,29/E:(8,9)(10,11)(12,13)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;d7s13s14;s10d11;;;s16d17;d18;s17s18;;;s22;s23;s20s22s23;d21;s24s25;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-6.7193,-3.919,0;-5.8499,-3.4134,0;-4.9703,-6.9216,0;-6.7132,-4.9195,0;-4.9746,-3.9083,0;-5.8413,-6.4206,0;-4.1016,-6.4148,0;-2.6025,-3.5232,0;-1.7262,-5.0206,0;-1.735,-3.0154,0;-.8586,-4.5129,0;-5.8459,-5.4206,0;-4.9772,-4.9138,0;-2.5937,-4.5232,0;-4.1041,-5.4071,0;-.8586,-3.5077,0;.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;-.0045,-1.9975,0;-7.1534,-3.6711,0;-5.853,-2.9134,0;-4.9687,-7.4216,0;-7.1455,-5.1708,0;-4.5424,-3.6569,0;-6.2736,-6.672,0;-3.6677,-6.6633,0;-3.0374,-3.2764,0;-1.7239,-5.5206,0;-1.7394,-2.5155,0;-.4249,-4.7616,0;.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	CHEMBL105678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105678.sdf