CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111953 (13067)

Formula C₂₈H₂₈O₄

MW 428.53

InChIKey NSMJTCRIXMAXDP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 5.5864

PSA 66.76

MR 127.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.60241

PM7_Total_Energy_ev -4997.45459

PM7_Electronic_Energy_ev -42317.42008

PM7_Dipole_Debye 2.944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 467.5

PM7_COSMO_Volue_cubic_ang 535.63

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 2.7486789940828404

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

SMILES C(#Cc1cc(cc(c1O)C(C)C)Cc2c(cc(cc2C)OCC(=O)O)C)c3ccccc3

Canonical_SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C#Cc2ccccc2)c(c(c1)C(C)C)O

InChI 1/C28H28O4/c1-18(2)25-15-22(14-23(28(25)31)11-10-21-8-6-5-7-9-21)16-26-19(3)12-24(13-20(26)4)32-17-27(29)30/h5-9,12-15,18,31H,16-17H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H28O4/c1-18(2)25-15-22(14-23(28(25)31)11-10-21-8-6-5-7-9-21)16-26-19(3)12-24(13-20(26)4)32-17-27(29)30/h5-9,12-15,18,31H,16-17H2,1-4H3,(H,29,30)

AuxInfo 1/1/N:24,25,22,23,3,4,5,6,7,1,2,10,11,8,9,26,27,28,16,17,12,14,13,19,15,18,21,20,29,31,30,32/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)(29,30)/F:24,25,22,23,3,4,5,6,7,1,2,10,11,8,9,26,27,28,16,17,12,14,13,19,15,18,21,20,31,29,30,32/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;;;s1d6s7;s2d8;s8d9;s9;d10;s11;s16d17;s10d11;s13d15;;s16;s17;;;s14s18;s21;s15s24s25;d21;s20;s21;s19s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,5.5104,0;.0089,7.0155,0;4.3422,7.5003,0;3.4791,9.0054,0;0,2.0104,0;0,5.0104,0;.8721,6.5105,0;-.8631,6.5155,0;3.4702,7.0003,0;2.6071,8.5054,0;2.607,7.5053,0;4.3511,8.5054,0;-.872,5.5104,0;6.9477,7.9977,0;3.4658,6.0003,0;1.7418,9.0067,0;-2.8785,6.5364,0;-1.8683,8.2625,0;1.7396,7.0079,0;6.0831,8.5003,0;-2.3734,7.3994,0;7.8152,8.4952,0;-1.7395,5.013,0;6.9447,6.9977,0;5.2186,9.0028,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,5.2598,0;.0111,7.5155,0;4.7737,7.2478,0;3.4791,9.5054,0;2.9658,6.0025,0;3.9658,5.9981,0;3.4636,5.5003,0;1.9925,9.4393,0;1.4912,8.574,0;1.3092,9.2573,0;-2.447,6.2838,0;-3.3101,6.7889,0;-3.1311,6.1048,0;-2.2998,8.515,0;-1.4368,8.0099,0;-1.6158,8.694,0;1.9883,6.5742,0;1.4908,7.4417,0;6.3344,8.9326,0;5.8318,8.068,0;-2.8049,7.652,0;-1.7409,4.513,0;7.377,6.7465,0;

Duplicates CHEMBL111953

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111953.sdf

Formula	C₂₈H₂₈O₄
MW	428.53
InChIKey	NSMJTCRIXMAXDP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	5.5864
PSA	66.76
MR	127.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.60241
PM7_Total_Energy_ev	-4997.45459
PM7_Electronic_Energy_ev	-42317.42008
PM7_Dipole_Debye	2.944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	467.5
PM7_COSMO_Volue_cubic_ang	535.63
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	2.7486789940828404
OPENEYE_Name	2-[4-[[4-hydroxy-3-isopropyl-5-(2-phenylethynyl)phenyl]methyl]-3,5-dimethyl-phenoxy]acetic acid
SMILES	C(#Cc1cc(cc(c1O)C(C)C)Cc2c(cc(cc2C)OCC(=O)O)C)c3ccccc3
Canonical_SMILES	OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C#Cc2ccccc2)c(c(c1)C(C)C)O
InChI	1/C28H28O4/c1-18(2)25-15-22(14-23(28(25)31)11-10-21-8-6-5-7-9-21)16-26-19(3)12-24(13-20(26)4)32-17-27(29)30/h5-9,12-15,18,31H,16-17H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H28O4/c1-18(2)25-15-22(14-23(28(25)31)11-10-21-8-6-5-7-9-21)16-26-19(3)12-24(13-20(26)4)32-17-27(29)30/h5-9,12-15,18,31H,16-17H2,1-4H3,(H,29,30)
AuxInfo	1/1/N:24,25,22,23,3,4,5,6,7,1,2,10,11,8,9,26,27,28,16,17,12,14,13,19,15,18,21,20,29,31,30,32/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)(29,30)/F:24,25,22,23,3,4,5,6,7,1,2,10,11,8,9,26,27,28,16,17,12,14,13,19,15,18,21,20,31,29,30,32/E:(1,2)(3,4)(6,7)(8,9)(12,13)(19,20)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;;;s1d6s7;s2d8;s8d9;s9;d10;s11;s16d17;s10d11;s13d15;;s16;s17;;;s14s18;s21;s15s24s25;d21;s20;s21;s19s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,5.5104,0;.0089,7.0155,0;4.3422,7.5003,0;3.4791,9.0054,0;0,2.0104,0;0,5.0104,0;.8721,6.5105,0;-.8631,6.5155,0;3.4702,7.0003,0;2.6071,8.5054,0;2.607,7.5053,0;4.3511,8.5054,0;-.872,5.5104,0;6.9477,7.9977,0;3.4658,6.0003,0;1.7418,9.0067,0;-2.8785,6.5364,0;-1.8683,8.2625,0;1.7396,7.0079,0;6.0831,8.5003,0;-2.3734,7.3994,0;7.8152,8.4952,0;-1.7395,5.013,0;6.9447,6.9977,0;5.2186,9.0028,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,5.2598,0;.0111,7.5155,0;4.7737,7.2478,0;3.4791,9.5054,0;2.9658,6.0025,0;3.9658,5.9981,0;3.4636,5.5003,0;1.9925,9.4393,0;1.4912,8.574,0;1.3092,9.2573,0;-2.447,6.2838,0;-3.3101,6.7889,0;-3.1311,6.1048,0;-2.2998,8.515,0;-1.4368,8.0099,0;-1.6158,8.694,0;1.9883,6.5742,0;1.4908,7.4417,0;6.3344,8.9326,0;5.8318,8.068,0;-2.8049,7.652,0;-1.7409,4.513,0;7.377,6.7465,0;
Duplicates	CHEMBL111953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111953.sdf