CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111111_s0 (12067)

Formula C₂₄H₂₇NO₆

MW 425.48

InChIKey NUZQPRQYMWOVKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.8396

PSA 82.14

MR 119.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.52776

PM7_Total_Energy_ev -5269.68579

PM7_Electronic_Energy_ev -46042.11296

PM7_Dipole_Debye 2.22143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 437.35

PM7_COSMO_Volue_cubic_ang 515.3

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 3.1521956951835177

OPENEYE_Name methyl (3~{S})-3-(5-~{tert}-butyl-1,3-dioxo-isoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate

SMILES c1cc(cc2c1C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CC(=O)OC)C(C)(C)C

Canonical_SMILES COC(=O)C[C@H](N1C(=O)c2c(C1=O)cc(cc2)C(C)(C)C)c1ccc(c(c1)OC)OC

InChI 1/C24H27NO6/c1-24(2,3)15-8-9-16-17(12-15)23(28)25(22(16)27)18(13-21(26)31-6)14-7-10-19(29-4)20(11-14)30-5/h7-12,18H,13H2,1-6H3

InChI_3D 1S/C24H27NO6/c1-24(2,3)15-8-9-16-17(12-15)23(28)25(22(16)27)18(13-21(26)31-6)14-7-10-19(29-4)20(11-14)30-5/h7-12,18H,13H2,1-6H3/t18-/m0/s1

AuxInfo 1/0/N:16,17,18,19,20,21,3,2,1,4,6,5,22,10,9,7,8,23,11,12,15,13,14,24,25,28,26,27,29,30,31/E:(1,2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5d7;s2d5;s3d6;s4;s6d11;s7;s8;;;;;;;;s15;s10s22;s9s16s17s18;s13s14s23;d13;d14;d15;s11s19;s12s20;s15s21;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:.868,.5079,0;;6.5371,-1.3687,0;7.5371,-1.373,0;.868,-1.5037,0;6.5396,.3664,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.0358,-.5034,0;8.041,-.5032,0;7.5447,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2857,1.4965,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;9.5372,-1.3757,0;9.046,1.2349,0;5.1516,2.9965,0;4.2857,.4965,0;4.2858,-.5035,0;-.8653,-1.507,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4196,1.9964,0;9.0409,-.5075,0;8.046,1.2362,0;5.1517,1.9965,0;.868,1.0079,0;-.4337,.2487,0;6.2865,-1.8014,0;7.7859,-1.8068,0;.8677,-2.0037,0;6.2889,.799,0;.0686,-2.1217,0;-.7968,-2.6229,0;-.1135,-2.805,0;-.9339,-.3911,0;-1.7992,-.8923,0;-1.6171,-.209,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.1633,-2.2588,0;9.1031,-1.6239,0;9.9713,-1.1276,0;9.7853,-1.8098,0;9.0453,.7349,0;9.0466,1.7349,0;9.546,1.2342,0;5.6516,2.9965,0;4.6516,2.9965,0;5.1516,3.4965,0;3.7857,.4964,0;4.7857,.4965,0;4.2858,-1.0035,0;

Duplicates CHEMBL111111_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111111_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111111_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111111_s0.sdf

Formula	C₂₄H₂₇NO₆
MW	425.48
InChIKey	NUZQPRQYMWOVKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.8396
PSA	82.14
MR	119.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.52776
PM7_Total_Energy_ev	-5269.68579
PM7_Electronic_Energy_ev	-46042.11296
PM7_Dipole_Debye	2.22143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	437.35
PM7_COSMO_Volue_cubic_ang	515.3
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	3.1521956951835177
OPENEYE_Name	methyl (3~{S})-3-(5-~{tert}-butyl-1,3-dioxo-isoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
SMILES	c1cc(cc2c1C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CC(=O)OC)C(C)(C)C
Canonical_SMILES	COC(=O)C[C@H](N1C(=O)c2c(C1=O)cc(cc2)C(C)(C)C)c1ccc(c(c1)OC)OC
InChI	1/C24H27NO6/c1-24(2,3)15-8-9-16-17(12-15)23(28)25(22(16)27)18(13-21(26)31-6)14-7-10-19(29-4)20(11-14)30-5/h7-12,18H,13H2,1-6H3
InChI_3D	1S/C24H27NO6/c1-24(2,3)15-8-9-16-17(12-15)23(28)25(22(16)27)18(13-21(26)31-6)14-7-10-19(29-4)20(11-14)30-5/h7-12,18H,13H2,1-6H3/t18-/m0/s1
AuxInfo	1/0/N:16,17,18,19,20,21,3,2,1,4,6,5,22,10,9,7,8,23,11,12,15,13,14,24,25,28,26,27,29,30,31/E:(1,2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5d7;s2d5;s3d6;s4;s6d11;s7;s8;;;;;;;;s15;s10s22;s9s16s17s18;s13s14s23;d13;d14;d15;s11s19;s12s20;s15s21;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:.868,.5079,0;;6.5371,-1.3687,0;7.5371,-1.373,0;.868,-1.5037,0;6.5396,.3664,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.0358,-.5034,0;8.041,-.5032,0;7.5447,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2857,1.4965,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;9.5372,-1.3757,0;9.046,1.2349,0;5.1516,2.9965,0;4.2857,.4965,0;4.2858,-.5035,0;-.8653,-1.507,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4196,1.9964,0;9.0409,-.5075,0;8.046,1.2362,0;5.1517,1.9965,0;.868,1.0079,0;-.4337,.2487,0;6.2865,-1.8014,0;7.7859,-1.8068,0;.8677,-2.0037,0;6.2889,.799,0;.0686,-2.1217,0;-.7968,-2.6229,0;-.1135,-2.805,0;-.9339,-.3911,0;-1.7992,-.8923,0;-1.6171,-.209,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.1633,-2.2588,0;9.1031,-1.6239,0;9.9713,-1.1276,0;9.7853,-1.8098,0;9.0453,.7349,0;9.0466,1.7349,0;9.546,1.2342,0;5.6516,2.9965,0;4.6516,2.9965,0;5.1516,3.4965,0;3.7857,.4964,0;4.7857,.4965,0;4.2858,-1.0035,0;
Duplicates	CHEMBL111111_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111111_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111111_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111111_s0.sdf