CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105654 (5862)

Formula C₁₈H₂₁NO₄

MW 315.37

InChIKey JLJGUVLGBDDOHL-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 -135.03077

PM7_Total_Energy_ev -3861.79067

PM7_Electronic_Energy_ev -29280.06273

PM7_Dipole_Debye 6.00248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 336.18

PM7_COSMO_Volue_cubic_ang 387.93

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.278

PM7_Electronigativity_ev 4.278

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.141001871782873

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

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

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(C)ccc2c2cccc(c2)O)OC(=O)C1

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

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

AuxInfo 1/0/N:16,1,2,3,5,4,17,18,6,13,12,10,7,8,14,15,9,11,19,22,23,20,21/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;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:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;;1.0015,0,0;-1.4685,2.2433,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.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;-2.6329,3.5355,0;-.7325,7.8712,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;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;-3.1087,3.6891,0;-.7348,8.3712,0;

Duplicates CHEMBL105654

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105654.sdf

Formula	C₁₈H₂₁NO₄
MW	315.37
InChIKey	JLJGUVLGBDDOHL-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	-135.03077
PM7_Total_Energy_ev	-3861.79067
PM7_Electronic_Energy_ev	-29280.06273
PM7_Dipole_Debye	6.00248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	336.18
PM7_COSMO_Volue_cubic_ang	387.93
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.278
PM7_Electronigativity_ev	4.278
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.141001871782873
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-[2-(3-hydroxyphenyl)-5-methyl-pyrrol-1-yl]ethyl]tetrahydropyran-2-one
SMILES	c1cc(cc(c1)O)c2ccc(n2CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C)ccc2c2cccc(c2)O)OC(=O)C1
InChI	1/C18H21NO4/c1-12-5-6-17(13-3-2-4-14(20)9-13)19(12)8-7-16-10-15(21)11-18(22)23-16/h2-6,9,15-16,20-21H,7-8,10-11H2,1H3
InChI_3D	1S/C18H21NO4/c1-12-5-6-17(13-3-2-4-14(20)9-13)19(12)8-7-16-10-15(21)11-18(22)23-16/h2-6,9,15-16,20-21H,7-8,10-11H2,1H3/t15-,16-/m1/s1
AuxInfo	1/0/N:16,1,2,3,5,4,17,18,6,13,12,10,7,8,14,15,9,11,19,22,23,20,21/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;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:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;;1.0015,0,0;-1.4685,2.2433,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.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;-2.6329,3.5355,0;-.7325,7.8712,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;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;-3.1087,3.6891,0;-.7348,8.3712,0;
Duplicates	CHEMBL105654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105654.sdf