CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104450 (4624)

Formula C₂₁H₁₉NO₃S

MW 365.45

InChIKey RIMUFIAYXCMUTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.0495

PSA 78.01

MR 109.211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.16799

PM7_Total_Energy_ev -4083.37394

PM7_Electronic_Energy_ev -30533.72921

PM7_Dipole_Debye 5.23053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 379.07

PM7_COSMO_Volue_cubic_ang 424.81

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.867288679601865

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

SMILES c1cc(cc(c1)c2cc(=O)cc(s2)N3CCOCC3)c4ccc(cc4)O

Canonical_SMILES O=c1cc(sc(c1)c1cccc(c1)c1ccc(cc1)O)N1CCOCC1

InChI 1/C21H19NO3S/c23-18-6-4-15(5-7-18)16-2-1-3-17(12-16)20-13-19(24)14-21(26-20)22-8-10-25-11-9-22/h1-7,12-14,23H,8-11H2

InChI_3D 1S/C21H19NO3S/c23-18-6-4-15(5-7-18)16-2-1-3-17(12-16)20-13-19(24)14-21(26-20)22-8-10-25-11-9-22/h1-7,12-14,23H,8-11H2

AuxInfo 1/0/N:1,2,5,3,4,6,7,18,19,20,21,8,13,14,9,10,11,12,17,15,16,22,25,23,24,26/E:(4,5)(6,7)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8s9;d5s8;s6d7;;;s11d13;d14;s13s14;;;s18;s19;s16s18s19;d17;s20s21;s12;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-2.6025,-3.5232,0;-2.5937,-4.5232,0;-.852,-6.5142,0;-2.587,-6.5219,0;-1.735,-3.0154,0;-.8475,-7.5194,0;-2.5825,-7.5271,0;-.8586,-4.5129,0;-1.7217,-6.0206,0;-1.7262,-5.0206,0;-.8586,-3.5077,0;-1.7128,-8.031,0;.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;-1.7083,-9.0309,0;-.0045,-1.9975,0;-3.0374,-3.2764,0;-3.0252,-4.7757,0;-.4205,-6.2617,0;-3.0208,-6.2732,0;-1.7394,-2.5155,0;-.4127,-7.7662,0;-3.0152,-7.7778,0;-.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;-1.2742,-9.279,0;

Duplicates CHEMBL104450

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104450.sdf

Formula	C₂₁H₁₉NO₃S
MW	365.45
InChIKey	RIMUFIAYXCMUTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.0495
PSA	78.01
MR	109.211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.16799
PM7_Total_Energy_ev	-4083.37394
PM7_Electronic_Energy_ev	-30533.72921
PM7_Dipole_Debye	5.23053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	379.07
PM7_COSMO_Volue_cubic_ang	424.81
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.867288679601865
OPENEYE_Name	2-[3-(4-hydroxyphenyl)phenyl]-6-morpholino-thiopyran-4-one
SMILES	c1cc(cc(c1)c2cc(=O)cc(s2)N3CCOCC3)c4ccc(cc4)O
Canonical_SMILES	O=c1cc(sc(c1)c1cccc(c1)c1ccc(cc1)O)N1CCOCC1
InChI	1/C21H19NO3S/c23-18-6-4-15(5-7-18)16-2-1-3-17(12-16)20-13-19(24)14-21(26-20)22-8-10-25-11-9-22/h1-7,12-14,23H,8-11H2
InChI_3D	1S/C21H19NO3S/c23-18-6-4-15(5-7-18)16-2-1-3-17(12-16)20-13-19(24)14-21(26-20)22-8-10-25-11-9-22/h1-7,12-14,23H,8-11H2
AuxInfo	1/0/N:1,2,5,3,4,6,7,18,19,20,21,8,13,14,9,10,11,12,17,15,16,22,25,23,24,26/E:(4,5)(6,7)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8s9;d5s8;s6d7;;;s11d13;d14;s13s14;;;s18;s19;s16s18s19;d17;s20s21;s12;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-2.6025,-3.5232,0;-2.5937,-4.5232,0;-.852,-6.5142,0;-2.587,-6.5219,0;-1.735,-3.0154,0;-.8475,-7.5194,0;-2.5825,-7.5271,0;-.8586,-4.5129,0;-1.7217,-6.0206,0;-1.7262,-5.0206,0;-.8586,-3.5077,0;-1.7128,-8.031,0;.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;-1.7083,-9.0309,0;-.0045,-1.9975,0;-3.0374,-3.2764,0;-3.0252,-4.7757,0;-.4205,-6.2617,0;-3.0208,-6.2732,0;-1.7394,-2.5155,0;-.4127,-7.7662,0;-3.0152,-7.7778,0;-.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;-1.2742,-9.279,0;
Duplicates	CHEMBL104450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104450.sdf