CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112087_t0 (13222)

Formula C₂₆H₂₇NO₆

MW 449.5

InChIKey PBZAEAFSLYJVGD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

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 3.77

logP 6.1764

PSA 116.42

MR 128.178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.26736

PM7_Total_Energy_ev -5513.44539

PM7_Electronic_Energy_ev -46739.9755

PM7_Dipole_Debye 8.45941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 458.37

PM7_COSMO_Volue_cubic_ang 536.58

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 3.39108238456673

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

SMILES c1cc(ccc1c2cc(cc(c2O)C(C)C)Cc3c(cc(cc3C)OCC(=O)O)C)[N+](=O)[O-]

Canonical_SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C(C)C)c(c(c1)c1ccc(cc1)[N](=O)O)O

InChI 1/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H28NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)(H,31,32)

AuxInfo 1/1/N:22,23,20,21,1,2,3,4,7,8,6,24,5,25,26,13,14,11,9,16,17,12,15,10,19,18,27,29,32,31,28,30,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(28,29)(31,32)/F:22,23,20,21,1,2,3,4,7,8,6,24,5,25,26,13,14,11,9,16,17,12,15,10,19,18,27,32,29,31,28,30,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(31,32)/CRV:27.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s9;s5d6;s6;d7;s8;s13d14;s3d4;s7d8;s10d12;;s13;s14;;;s11s15;s19;s12s22s23;s16;s27;d19;d27;s18;s19;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-1.5,0;-.0089,-3.0051,0;-3.4791,-4.995,0;-4.3422,-3.4899,0;;0,-1,0;-.8721,-2.5001,0;.8631,-2.5051,0;-2.6071,-4.495,0;-3.4702,-2.9899,0;-2.607,-3.4949,0;0,2.0104,0;-4.3511,-4.495,0;.872,-1.5,0;-5.2245,-6.9924,0;-1.7418,-4.9963,0;-3.4658,-1.9899,0;2.2312,-2.1471,0;1.221,-3.8733,0;-1.7396,-2.9975,0;-5.2215,-5.9924,0;1.7261,-3.0102,0;0,3.0104,0;-.866,3.5104,0;-6.092,-7.4899,0;.866,3.5104,0;2.3901,-.6295,0;-4.3599,-7.495,0;-5.2186,-4.9924,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-1.2494,0;-.0111,-3.5051,0;-3.4791,-5.495,0;-4.7737,-3.2373,0;-1.4912,-4.5636,0;-1.9925,-5.4289,0;-1.3092,-5.2469,0;-3.9658,-1.9877,0;-2.9658,-1.9921,0;-3.4636,-1.4899,0;1.7997,-1.8946,0;2.4838,-1.7156,0;2.6628,-2.3997,0;1.6526,-4.1258,0;.7895,-3.6207,0;.9685,-4.3048,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;-5.7215,-5.991,0;-4.7215,-5.9939,0;2.1577,-3.2628,0;2.3916,-.1295,0;-4.3614,-7.995,0;

Duplicates CHEMBL112087_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112087_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112087_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112087_t0.sdf

Formula	C₂₆H₂₇NO₆
MW	449.5
InChIKey	PBZAEAFSLYJVGD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
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	3.77
logP	6.1764
PSA	116.42
MR	128.178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.26736
PM7_Total_Energy_ev	-5513.44539
PM7_Electronic_Energy_ev	-46739.9755
PM7_Dipole_Debye	8.45941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	458.37
PM7_COSMO_Volue_cubic_ang	536.58
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	3.39108238456673
OPENEYE_Name	2-[4-[[4-hydroxy-3-isopropyl-5-(4-nitrophenyl)phenyl]methyl]-3,5-dimethyl-phenoxy]acetic acid
SMILES	c1cc(ccc1c2cc(cc(c2O)C(C)C)Cc3c(cc(cc3C)OCC(=O)O)C)[N+](=O)[O-]
Canonical_SMILES	OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C(C)C)c(c(c1)c1ccc(cc1)[N](=O)O)O
InChI	1/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H28NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)(H,31,32)
AuxInfo	1/1/N:22,23,20,21,1,2,3,4,7,8,6,24,5,25,26,13,14,11,9,16,17,12,15,10,19,18,27,29,32,31,28,30,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(28,29)(31,32)/F:22,23,20,21,1,2,3,4,7,8,6,24,5,25,26,13,14,11,9,16,17,12,15,10,19,18,27,32,29,31,28,30,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(31,32)/CRV:27.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s9;s5d6;s6;d7;s8;s13d14;s3d4;s7d8;s10d12;;s13;s14;;;s11s15;s19;s12s22s23;s16;s27;d19;d27;s18;s19;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-1.5,0;-.0089,-3.0051,0;-3.4791,-4.995,0;-4.3422,-3.4899,0;;0,-1,0;-.8721,-2.5001,0;.8631,-2.5051,0;-2.6071,-4.495,0;-3.4702,-2.9899,0;-2.607,-3.4949,0;0,2.0104,0;-4.3511,-4.495,0;.872,-1.5,0;-5.2245,-6.9924,0;-1.7418,-4.9963,0;-3.4658,-1.9899,0;2.2312,-2.1471,0;1.221,-3.8733,0;-1.7396,-2.9975,0;-5.2215,-5.9924,0;1.7261,-3.0102,0;0,3.0104,0;-.866,3.5104,0;-6.092,-7.4899,0;.866,3.5104,0;2.3901,-.6295,0;-4.3599,-7.495,0;-5.2186,-4.9924,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-1.2494,0;-.0111,-3.5051,0;-3.4791,-5.495,0;-4.7737,-3.2373,0;-1.4912,-4.5636,0;-1.9925,-5.4289,0;-1.3092,-5.2469,0;-3.9658,-1.9877,0;-2.9658,-1.9921,0;-3.4636,-1.4899,0;1.7997,-1.8946,0;2.4838,-1.7156,0;2.6628,-2.3997,0;1.6526,-4.1258,0;.7895,-3.6207,0;.9685,-4.3048,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;-5.7215,-5.991,0;-4.7215,-5.9939,0;2.1577,-3.2628,0;2.3916,-.1295,0;-4.3614,-7.995,0;
Duplicates	CHEMBL112087_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112087_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112087_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112087_t0.sdf