CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109279_t0 (9961)

Formula C₂₈H₂₇NO₆

MW 473.52

InChIKey IXMROOKFPWGDGF-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.9092

PSA 116.42

MR 135.164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.85325

PM7_Total_Energy_ev -5757.83928

PM7_Electronic_Energy_ev -48157.77559

PM7_Dipole_Debye 6.56694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 496.33

PM7_COSMO_Volue_cubic_ang 559.51

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 3.807963770053476

OPENEYE_Name 2-[4-[[4-hydroxy-3-isopropyl-5-[2-(4-nitrophenyl)ethynyl]phenyl]methyl]-3,5-dimethyl-phenoxy]acetic acid

SMILES C(#Cc1cc(cc(c1O)C(C)C)Cc2c(cc(cc2C)OCC(=O)O)C)c3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C(C)C)c(c(c1)C#Cc1ccc(cc1)[N](=O)O)O

InChI 1/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H28NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)(H,33,34)

AuxInfo 1/1/N:24,25,22,23,1,3,4,2,5,6,9,10,7,8,26,27,28,15,16,11,13,12,18,19,14,17,21,20,29,31,34,33,30,32,35/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)(30,31)(33,34)/F:24,25,22,23,1,3,4,2,5,6,9,10,7,8,26,27,28,15,16,11,13,12,18,19,14,17,21,20,29,34,31,33,30,32,35/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)(33,34)/CRV:29.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s3d4;s2d7;s7d8;s8;d9;s10;s15d16;s5d6;s9d10;s12d14;;s15;s16;;;s13s17;s21;s14s24s25;s18;s29;d21;d29;s20;s21;s19s27;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s33;s34;/rC:0,-1.75,0;0,-2.75,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-4.25,0;-.0089,-5.7551,0;-3.4791,-7.745,0;-4.3422,-6.2399,0;;0,-3.75,0;-.8721,-5.2501,0;.8631,-5.2551,0;-2.6071,-7.245,0;-3.4702,-5.7399,0;-2.607,-6.2449,0;0,2.0104,0;-4.3511,-7.245,0;.872,-4.25,0;-5.2245,-9.7424,0;-1.7418,-7.7463,0;-3.4658,-4.7399,0;2.2312,-4.8971,0;1.221,-6.6233,0;-1.7396,-5.7475,0;-5.2215,-8.7424,0;1.7261,-5.7602,0;0,3.0104,0;-.866,3.5104,0;-6.092,-10.2399,0;.866,3.5104,0;2.3901,-3.3795,0;-4.3599,-10.245,0;-5.2186,-7.7424,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-3.9994,0;-.0111,-6.2551,0;-3.4791,-8.245,0;-4.7737,-5.9873,0;-1.4912,-7.3136,0;-1.9925,-8.1789,0;-1.3092,-7.9969,0;-3.9658,-4.7377,0;-2.9658,-4.7421,0;-3.4636,-4.2399,0;1.7997,-4.6446,0;2.6628,-5.1497,0;2.4838,-4.4656,0;1.6526,-6.8758,0;.7895,-6.3707,0;.9685,-7.0548,0;-1.4908,-6.1813,0;-1.9883,-5.3138,0;-5.7215,-8.741,0;-4.7215,-8.7439,0;2.1577,-6.0128,0;2.3916,-2.8795,0;-4.3614,-10.745,0;

Duplicates CHEMBL109279_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109279_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109279_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109279_t0.sdf

Formula	C₂₈H₂₇NO₆
MW	473.52
InChIKey	IXMROOKFPWGDGF-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.9092
PSA	116.42
MR	135.164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.85325
PM7_Total_Energy_ev	-5757.83928
PM7_Electronic_Energy_ev	-48157.77559
PM7_Dipole_Debye	6.56694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	496.33
PM7_COSMO_Volue_cubic_ang	559.51
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	3.807963770053476
OPENEYE_Name	2-[4-[[4-hydroxy-3-isopropyl-5-[2-(4-nitrophenyl)ethynyl]phenyl]methyl]-3,5-dimethyl-phenoxy]acetic acid
SMILES	C(#Cc1cc(cc(c1O)C(C)C)Cc2c(cc(cc2C)OCC(=O)O)C)c3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C(C)C)c(c(c1)C#Cc1ccc(cc1)[N](=O)O)O
InChI	1/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H28NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)(H,33,34)
AuxInfo	1/1/N:24,25,22,23,1,3,4,2,5,6,9,10,7,8,26,27,28,15,16,11,13,12,18,19,14,17,21,20,29,31,34,33,30,32,35/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)(30,31)(33,34)/F:24,25,22,23,1,3,4,2,5,6,9,10,7,8,26,27,28,15,16,11,13,12,18,19,14,17,21,20,29,34,31,33,30,32,35/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)(33,34)/CRV:29.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s3d4;s2d7;s7d8;s8;d9;s10;s15d16;s5d6;s9d10;s12d14;;s15;s16;;;s13s17;s21;s14s24s25;s18;s29;d21;d29;s20;s21;s19s27;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s33;s34;/rC:0,-1.75,0;0,-2.75,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-4.25,0;-.0089,-5.7551,0;-3.4791,-7.745,0;-4.3422,-6.2399,0;;0,-3.75,0;-.8721,-5.2501,0;.8631,-5.2551,0;-2.6071,-7.245,0;-3.4702,-5.7399,0;-2.607,-6.2449,0;0,2.0104,0;-4.3511,-7.245,0;.872,-4.25,0;-5.2245,-9.7424,0;-1.7418,-7.7463,0;-3.4658,-4.7399,0;2.2312,-4.8971,0;1.221,-6.6233,0;-1.7396,-5.7475,0;-5.2215,-8.7424,0;1.7261,-5.7602,0;0,3.0104,0;-.866,3.5104,0;-6.092,-10.2399,0;.866,3.5104,0;2.3901,-3.3795,0;-4.3599,-10.245,0;-5.2186,-7.7424,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-3.9994,0;-.0111,-6.2551,0;-3.4791,-8.245,0;-4.7737,-5.9873,0;-1.4912,-7.3136,0;-1.9925,-8.1789,0;-1.3092,-7.9969,0;-3.9658,-4.7377,0;-2.9658,-4.7421,0;-3.4636,-4.2399,0;1.7997,-4.6446,0;2.6628,-5.1497,0;2.4838,-4.4656,0;1.6526,-6.8758,0;.7895,-6.3707,0;.9685,-7.0548,0;-1.4908,-6.1813,0;-1.9883,-5.3138,0;-5.7215,-8.741,0;-4.7215,-8.7439,0;2.1577,-6.0128,0;2.3916,-2.8795,0;-4.3614,-10.745,0;
Duplicates	CHEMBL109279_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109279_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109279_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109279_t0.sdf