CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104184 (4327)

Formula C₂₃H₃₁NO₄

MW 385.5

InChIKey STNUXLZOZDUOQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

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 3.87

logP 4.5223

PSA 60.69

MR 110.991

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.18863

PM7_Total_Energy_ev -4611.17786

PM7_Electronic_Energy_ev -41670.79008

PM7_Dipole_Debye 5.45691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev 0.141

PM7_COSMO_Area_square_ang 408.86

PM7_COSMO_Volue_cubic_ang 504.73

PM7_Electron_Affinity_ev -0.141

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.0745

PM7_Electronigativity_ev 4.0745

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 1.9691080832641443

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

SMILES c1ccc(c(c1)c2ccc(n2CCC3CC(CC(=O)O3)O)C(C)C)OC(C)C

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(ccc2c2ccccc2OC(C)C)C(C)C)OC(=O)C1

InChI 1/C23H31NO4/c1-15(2)20-9-10-21(19-7-5-6-8-22(19)27-16(3)4)24(20)12-11-18-13-17(25)14-23(26)28-18/h5-10,15-18,25H,11-14H2,1-4H3

InChI_3D 1S/C23H31NO4/c1-15(2)20-9-10-21(19-7-5-6-8-22(19)27-16(3)4)24(20)12-11-18-13-17(25)14-23(26)28-18/h5-10,15-18,25H,11-14H2,1-4H3/t17-,18-/m1/s1

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,6,5,20,21,13,12,22,23,14,15,7,10,9,8,11,24,27,25,28,26/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;s12s13;s13;;;;;s15;s20;s10s16s17;s18s19;s9s10s21;d11;s11s15;s14;s8s23;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s27;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;-1.4642,2.2442,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;-2.0024,.5853,0;-.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;3.2861,.5388,0;3.9299,1.7979,0;-3.055,-1.0497,0;-1.7205,-2.5394,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;-2.3877,-1.7946,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-1.6429,-1.1273,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-1.0922,2.5783,0;-3.3291,.5715,0;-.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;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-3.4274,-1.3834,0;-2.6826,-.7161,0;-3.3886,-.6773,0;-2.0929,-2.873,0;-1.3481,-2.2058,0;-1.3869,-2.9118,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.8246,1.966,0;-2.7602,-2.1282,0;-.7348,8.3712,0;

Duplicates CHEMBL104184

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104184.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104184.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104184.sdf

Formula	C₂₃H₃₁NO₄
MW	385.5
InChIKey	STNUXLZOZDUOQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
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	3.87
logP	4.5223
PSA	60.69
MR	110.991
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.18863
PM7_Total_Energy_ev	-4611.17786
PM7_Electronic_Energy_ev	-41670.79008
PM7_Dipole_Debye	5.45691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	0.141
PM7_COSMO_Area_square_ang	408.86
PM7_COSMO_Volue_cubic_ang	504.73
PM7_Electron_Affinity_ev	-0.141
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.0745
PM7_Electronigativity_ev	4.0745
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	1.9691080832641443
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-[2-(2-isopropoxyphenyl)-5-isopropyl-pyrrol-1-yl]ethyl]tetrahydropyran-2-one
SMILES	c1ccc(c(c1)c2ccc(n2CCC3CC(CC(=O)O3)O)C(C)C)OC(C)C
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(ccc2c2ccccc2OC(C)C)C(C)C)OC(=O)C1
InChI	1/C23H31NO4/c1-15(2)20-9-10-21(19-7-5-6-8-22(19)27-16(3)4)24(20)12-11-18-13-17(25)14-23(26)28-18/h5-10,15-18,25H,11-14H2,1-4H3
InChI_3D	1S/C23H31NO4/c1-15(2)20-9-10-21(19-7-5-6-8-22(19)27-16(3)4)24(20)12-11-18-13-17(25)14-23(26)28-18/h5-10,15-18,25H,11-14H2,1-4H3/t17-,18-/m1/s1
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,6,5,20,21,13,12,22,23,14,15,7,10,9,8,11,24,27,25,28,26/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;s12s13;s13;;;;;s15;s20;s10s16s17;s18s19;s9s10s21;d11;s11s15;s14;s8s23;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s27;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;-1.4642,2.2442,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;-2.0024,.5853,0;-.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;3.2861,.5388,0;3.9299,1.7979,0;-3.055,-1.0497,0;-1.7205,-2.5394,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;-2.3877,-1.7946,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-1.6429,-1.1273,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-1.0922,2.5783,0;-3.3291,.5715,0;-.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;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-3.4274,-1.3834,0;-2.6826,-.7161,0;-3.3886,-.6773,0;-2.0929,-2.873,0;-1.3481,-2.2058,0;-1.3869,-2.9118,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.8246,1.966,0;-2.7602,-2.1282,0;-.7348,8.3712,0;
Duplicates	CHEMBL104184
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104184.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104184.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104184.sdf