CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106167 (6475)

Formula C₁₈H₂₁NO₄

MW 315.37

InChIKey NWLCBPATGSGBMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.6257

PSA 71.69

MR 87.2938

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.19138

PM7_Total_Energy_ev -3861.79584

PM7_Electronic_Energy_ev -29280.55741

PM7_Dipole_Debye 5.26636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 332.72

PM7_COSMO_Volue_cubic_ang 389.77

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.1695

PM7_Electronigativity_ev 4.1695

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.0397430775548515

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

SMILES c1cc(ccc1c2ccc(n2CCC3CC(CC(=O)O3)O)C)O

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccc(cc2)O)OC(=O)C1

InChI 1/C18H21NO4/c1-12-2-7-17(13-3-5-14(20)6-4-13)19(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,20-21H,8-11H2,1H3

InChI_3D 1S/C18H21NO4/c1-12-2-7-17(13-3-5-14(20)6-4-13)19(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,20-21H,8-11H2,1H3/t15-,16-/m1/s1

AuxInfo 1/0/N:16,6,1,2,3,4,5,17,18,13,12,10,7,8,14,15,9,11,19,22,23,20,21/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s12s13;s13;s10;s15;s17;s9s10s18;d11;s11s15;s8;s14;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.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;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-4.1211,2.1895,0;-.7325,7.8712,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;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;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-4.4926,1.8548,0;-.7348,8.3712,0;

Duplicates CHEMBL106167

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106167.sdf

Formula	C₁₈H₂₁NO₄
MW	315.37
InChIKey	NWLCBPATGSGBMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.6257
PSA	71.69
MR	87.2938
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.19138
PM7_Total_Energy_ev	-3861.79584
PM7_Electronic_Energy_ev	-29280.55741
PM7_Dipole_Debye	5.26636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	332.72
PM7_COSMO_Volue_cubic_ang	389.77
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.1695
PM7_Electronigativity_ev	4.1695
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.0397430775548515
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-[2-(4-hydroxyphenyl)-5-methyl-pyrrol-1-yl]ethyl]tetrahydropyran-2-one
SMILES	c1cc(ccc1c2ccc(n2CCC3CC(CC(=O)O3)O)C)O
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccc(cc2)O)OC(=O)C1
InChI	1/C18H21NO4/c1-12-2-7-17(13-3-5-14(20)6-4-13)19(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,20-21H,8-11H2,1H3
InChI_3D	1S/C18H21NO4/c1-12-2-7-17(13-3-5-14(20)6-4-13)19(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,20-21H,8-11H2,1H3/t15-,16-/m1/s1
AuxInfo	1/0/N:16,6,1,2,3,4,5,17,18,13,12,10,7,8,14,15,9,11,19,22,23,20,21/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;s11;;s12s13;s13;s10;s15;s17;s9s10s18;d11;s11s15;s8;s14;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.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;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-4.1211,2.1895,0;-.7325,7.8712,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;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;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-4.4926,1.8548,0;-.7348,8.3712,0;
Duplicates	CHEMBL106167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106167.sdf