CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104866 (5063)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey ZUJYBBIDWOTFNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.9287

PSA 60.69

MR 91.7628

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.54338

PM7_Total_Energy_ev -4011.2779

PM7_Electronic_Energy_ev -31463.86324

PM7_Dipole_Debye 6.47281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev 0.132

PM7_COSMO_Area_square_ang 353.71

PM7_COSMO_Volue_cubic_ang 411.76

PM7_Electron_Affinity_ev -0.132

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.0230232234091963

OPENEYE_Name (4~{R},6~{R})-4-hydroxy-6-[2-[2-(3-methoxyphenyl)-5-methyl-pyrrol-1-yl]ethyl]tetrahydropyran-2-one

SMILES c1cc(cc(c1)OC)c2ccc(n2CCC3CC(CC(=O)O3)O)C

Canonical_SMILES COc1cccc(c1)c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C

InChI 1/C19H23NO4/c1-13-6-7-18(14-4-3-5-16(10-14)23-2)20(13)9-8-17-11-15(21)12-19(22)24-17/h3-7,10,15,17,21H,8-9,11-12H2,1-2H3

InChI_3D 1S/C19H23NO4/c1-13-6-7-18(14-4-3-5-16(10-14)23-2)20(13)9-8-17-11-15(21)12-19(22)24-17/h3-7,10,15,17,21H,8-9,11-12H2,1-2H3/t15-,17-/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,5,4,18,19,6,13,12,10,7,14,8,15,9,11,20,23,21,24,22/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;s11;;s12s13;s13;s10;;s15;s18;s9s10s19;d11;s11s15;s14;s8s17;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:-2.4173,2.551,0;-1.4674,2.2382,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;2.2648,1.2595,0;-4.6574,.5362,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-3.7067,.2262,0;-2.52,3.0403,0;-1.0955,2.5724,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;1.7695,7.3376,0;2.265,6.9276,0;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.5024,1.0116,0;-4.8124,.0608,0;-5.1328,.6912,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7348,8.3712,0;

Duplicates CHEMBL104866

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104866.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104866.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104866.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	ZUJYBBIDWOTFNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.9287
PSA	60.69
MR	91.7628
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.54338
PM7_Total_Energy_ev	-4011.2779
PM7_Electronic_Energy_ev	-31463.86324
PM7_Dipole_Debye	6.47281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	0.132
PM7_COSMO_Area_square_ang	353.71
PM7_COSMO_Volue_cubic_ang	411.76
PM7_Electron_Affinity_ev	-0.132
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.0230232234091963
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-[2-(3-methoxyphenyl)-5-methyl-pyrrol-1-yl]ethyl]tetrahydropyran-2-one
SMILES	c1cc(cc(c1)OC)c2ccc(n2CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	COc1cccc(c1)c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C
InChI	1/C19H23NO4/c1-13-6-7-18(14-4-3-5-16(10-14)23-2)20(13)9-8-17-11-15(21)12-19(22)24-17/h3-7,10,15,17,21H,8-9,11-12H2,1-2H3
InChI_3D	1S/C19H23NO4/c1-13-6-7-18(14-4-3-5-16(10-14)23-2)20(13)9-8-17-11-15(21)12-19(22)24-17/h3-7,10,15,17,21H,8-9,11-12H2,1-2H3/t15-,17-/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,5,4,18,19,6,13,12,10,7,14,8,15,9,11,20,23,21,24,22/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;s11;;s12s13;s13;s10;;s15;s18;s9s10s19;d11;s11s15;s14;s8s17;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:-2.4173,2.551,0;-1.4674,2.2382,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;2.2648,1.2595,0;-4.6574,.5362,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-3.7067,.2262,0;-2.52,3.0403,0;-1.0955,2.5724,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;1.7695,7.3376,0;2.265,6.9276,0;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.5024,1.0116,0;-4.8124,.0608,0;-5.1328,.6912,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7348,8.3712,0;
Duplicates	CHEMBL104866
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104866.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104866.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104866.sdf