CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192621 (2535028)

Formula C₂₇H₂₃FO₅

MW 446.48

InChIKey SYIQWKCVIUYYRH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 6.087

PSA 64.99

MR 124.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.66251

PM7_Total_Energy_ev -5567.48925

PM7_Electronic_Energy_ev -42554.86142

PM7_Dipole_Debye 4.49221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.462

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 476.96

PM7_COSMO_Volue_cubic_ang 520.47

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.462

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.852848987774418

OPENEYE_Name 2-[4-[[3-(6-ethoxy-2-naphthyl)phenyl]methoxy]-2-fluoro-phenoxy]acetic acid

SMILES c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3ccc4cc(ccc4c3)OCC

Canonical_SMILES CCOc1ccc2c(c1)ccc(c2)c1cccc(c1)COc1ccc(c(c1)F)OCC(=O)O

InChI 1/C27H23FO5/c1-2-31-23-9-8-21-13-20(6-7-22(21)14-23)19-5-3-4-18(12-19)16-32-24-10-11-26(25(28)15-24)33-17-27(29)30/h3-15H,2,16-17H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H23FO5/c1-2-31-23-9-8-21-13-20(6-7-22(21)14-23)19-5-3-4-18(12-19)16-32-24-10-11-26(25(28)15-24)33-17-27(29)30/h3-15H,2,16-17H2,1H3,(H,29,30)

AuxInfo 1/1/N:24,27,1,6,4,5,2,3,7,8,9,12,10,11,13,25,26,18,17,16,14,15,19,20,22,21,23,33,28,29,32,30,31/E:(29,30)/F:24,27,1,6,4,5,2,3,7,8,9,12,10,11,13,25,26,18,17,16,14,15,19,20,22,21,23,33,29,28,32,30,31/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;d8;;;;;s3s10;s2s11d14;s5d10;s4d12s16;d6s12;s7d11;s8d13;s9;s13d21;;;s18;s23;s24;d23;s23;s20s25;s21s26;s19s27;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-1.7285,-2.0063,0;.8679,1.5135,0;2.6038,-.4989,0;-.8653,-1.5013,0;0,1.0057,0;-2.6005,-1.5062,0;3.4748,.0022,0;-5.2138,1.9927,0;-5.2211,2.9927,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7373,-.0011,0;-3.4787,2.0003,0;1.7371,0,0;1.7358,1.0057,0;;-.8653,-.5012,0;-2.6093,-.5011,0;3.4735,1.0079,0;-4.3471,1.494,0;-4.3527,3.4991,0;-3.4771,3.0055,0;-6.0993,5.4865,0;4.3389,3.5081,0;-3.4767,-.0036,0;-5.2296,4.9928,0;4.3391,2.5081,0;-6.1065,6.4864,0;-6.9616,4.9802,0;-4.3442,.494,0;-4.36,4.4991,0;4.3394,1.5081,0;-2.6133,3.5092,0;-1.7263,-2.5063,0;.8679,2.0135,0;2.6037,-.9989,0;-.4316,-1.75,0;-.4337,1.2544,0;-3.032,-1.7587,0;3.9078,-.2479,0;-5.6458,1.7409,0;-5.6555,3.2402,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7372,.4989,0;-3.0454,1.7509,0;3.8389,3.508,0;4.8389,3.5083,0;4.3387,4.0081,0;-3.7255,-.4373,0;-3.228,.4302,0;-4.9828,5.4276,0;-5.4765,4.5579,0;4.8391,2.5083,0;3.8391,2.508,0;-7.3964,5.227,0;

Duplicates CHEMBL5192621

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192621.sdf

Formula	C₂₇H₂₃FO₅
MW	446.48
InChIKey	SYIQWKCVIUYYRH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	6.087
PSA	64.99
MR	124.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.66251
PM7_Total_Energy_ev	-5567.48925
PM7_Electronic_Energy_ev	-42554.86142
PM7_Dipole_Debye	4.49221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.462
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	476.96
PM7_COSMO_Volue_cubic_ang	520.47
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.462
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.852848987774418
OPENEYE_Name	2-[4-[[3-(6-ethoxy-2-naphthyl)phenyl]methoxy]-2-fluoro-phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3ccc4cc(ccc4c3)OCC
Canonical_SMILES	CCOc1ccc2c(c1)ccc(c2)c1cccc(c1)COc1ccc(c(c1)F)OCC(=O)O
InChI	1/C27H23FO5/c1-2-31-23-9-8-21-13-20(6-7-22(21)14-23)19-5-3-4-18(12-19)16-32-24-10-11-26(25(28)15-24)33-17-27(29)30/h3-15H,2,16-17H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H23FO5/c1-2-31-23-9-8-21-13-20(6-7-22(21)14-23)19-5-3-4-18(12-19)16-32-24-10-11-26(25(28)15-24)33-17-27(29)30/h3-15H,2,16-17H2,1H3,(H,29,30)
AuxInfo	1/1/N:24,27,1,6,4,5,2,3,7,8,9,12,10,11,13,25,26,18,17,16,14,15,19,20,22,21,23,33,28,29,32,30,31/E:(29,30)/F:24,27,1,6,4,5,2,3,7,8,9,12,10,11,13,25,26,18,17,16,14,15,19,20,22,21,23,33,29,28,32,30,31/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;d8;;;;;s3s10;s2s11d14;s5d10;s4d12s16;d6s12;s7d11;s8d13;s9;s13d21;;;s18;s23;s24;d23;s23;s20s25;s21s26;s19s27;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-1.7285,-2.0063,0;.8679,1.5135,0;2.6038,-.4989,0;-.8653,-1.5013,0;0,1.0057,0;-2.6005,-1.5062,0;3.4748,.0022,0;-5.2138,1.9927,0;-5.2211,2.9927,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7373,-.0011,0;-3.4787,2.0003,0;1.7371,0,0;1.7358,1.0057,0;;-.8653,-.5012,0;-2.6093,-.5011,0;3.4735,1.0079,0;-4.3471,1.494,0;-4.3527,3.4991,0;-3.4771,3.0055,0;-6.0993,5.4865,0;4.3389,3.5081,0;-3.4767,-.0036,0;-5.2296,4.9928,0;4.3391,2.5081,0;-6.1065,6.4864,0;-6.9616,4.9802,0;-4.3442,.494,0;-4.36,4.4991,0;4.3394,1.5081,0;-2.6133,3.5092,0;-1.7263,-2.5063,0;.8679,2.0135,0;2.6037,-.9989,0;-.4316,-1.75,0;-.4337,1.2544,0;-3.032,-1.7587,0;3.9078,-.2479,0;-5.6458,1.7409,0;-5.6555,3.2402,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7372,.4989,0;-3.0454,1.7509,0;3.8389,3.508,0;4.8389,3.5083,0;4.3387,4.0081,0;-3.7255,-.4373,0;-3.228,.4302,0;-4.9828,5.4276,0;-5.4765,4.5579,0;4.8391,2.5083,0;3.8391,2.508,0;-7.3964,5.227,0;
Duplicates	CHEMBL5192621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192621.sdf