CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110158 (10962)

Formula C₂₈H₂₉NO₄

MW 443.54

InChIKey RGPPXBMUCFRACH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.7498

PSA 92.78

MR 132.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.04276

PM7_Total_Energy_ev -5197.40423

PM7_Electronic_Energy_ev -44352.40726

PM7_Dipole_Debye 4.12998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 481.51

PM7_COSMO_Volue_cubic_ang 546.45

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 2.3911364675984754

OPENEYE_Name 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-isopropyl-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

Canonical_SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C#Cc2ccc(cc2)N)c(c(c1)C(C)C)O

InChI 1/C28H29NO4/c1-17(2)25-14-21(13-22(28(25)32)8-5-20-6-9-23(29)10-7-20)15-26-18(3)11-24(12-19(26)4)33-16-27(30)31/h6-7,9-14,17,32H,15-16,29H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H29NO4/c1-17(2)25-14-21(13-22(28(25)32)8-5-20-6-9-23(29)10-7-20)15-26-18(3)11-24(12-19(26)4)33-16-27(30)31/h6-7,9-14,17,32H,15-16,29H2,1-4H3,(H,30,31)

AuxInfo 1/1/N:24,25,22,23,1,3,4,2,5,6,9,10,7,8,26,27,28,15,16,11,13,12,18,19,14,17,21,20,29,30,32,31,33/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)(30,31)/F:24,25,22,23,1,3,4,2,5,6,9,10,7,8,26,27,28,15,16,11,13,12,18,19,14,17,21,20,29,32,30,31,33/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s3d4;s2d7;s7d8;s8;d9;s10;s15d16;s5d6;s9d10;s12d14;;s15;s16;;;s13s17;s21;s14s24s25;s18;d21;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;s29;s29;s31;s32;/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;-6.092,-10.2399,0;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;-.433,3.2604,0;.433,3.2604,0;2.3916,-2.8795,0;-4.3614,-10.745,0;

Duplicates CHEMBL110158

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110158.sdf

Formula	C₂₈H₂₉NO₄
MW	443.54
InChIKey	RGPPXBMUCFRACH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.7498
PSA	92.78
MR	132.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.04276
PM7_Total_Energy_ev	-5197.40423
PM7_Electronic_Energy_ev	-44352.40726
PM7_Dipole_Debye	4.12998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	481.51
PM7_COSMO_Volue_cubic_ang	546.45
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	2.3911364675984754
OPENEYE_Name	2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-isopropyl-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
Canonical_SMILES	OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C#Cc2ccc(cc2)N)c(c(c1)C(C)C)O
InChI	1/C28H29NO4/c1-17(2)25-14-21(13-22(28(25)32)8-5-20-6-9-23(29)10-7-20)15-26-18(3)11-24(12-19(26)4)33-16-27(30)31/h6-7,9-14,17,32H,15-16,29H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H29NO4/c1-17(2)25-14-21(13-22(28(25)32)8-5-20-6-9-23(29)10-7-20)15-26-18(3)11-24(12-19(26)4)33-16-27(30)31/h6-7,9-14,17,32H,15-16,29H2,1-4H3,(H,30,31)
AuxInfo	1/1/N:24,25,22,23,1,3,4,2,5,6,9,10,7,8,26,27,28,15,16,11,13,12,18,19,14,17,21,20,29,30,32,31,33/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)(30,31)/F:24,25,22,23,1,3,4,2,5,6,9,10,7,8,26,27,28,15,16,11,13,12,18,19,14,17,21,20,29,32,30,31,33/E:(1,2)(3,4)(6,7)(9,10)(11,12)(18,19)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s3d4;s2d7;s7d8;s8;d9;s10;s15d16;s5d6;s9d10;s12d14;;s15;s16;;;s13s17;s21;s14s24s25;s18;d21;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;s29;s29;s31;s32;/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;-6.092,-10.2399,0;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;-.433,3.2604,0;.433,3.2604,0;2.3916,-2.8795,0;-4.3614,-10.745,0;
Duplicates	CHEMBL110158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110158.sdf