CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199948 (2542942)

Formula C₂₅H₂₅FO₅

MW 424.47

InChIKey ZOMQDHLEVLBENQ-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

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 5.46

logP 5.6323

PSA 64.99

MR 116.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.35

PM7_Total_Energy_ev -5349.41307

PM7_Electronic_Energy_ev -40831.38615

PM7_Dipole_Debye 2.96628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 464.37

PM7_COSMO_Volue_cubic_ang 508.93

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.5527669562612343

OPENEYE_Name 2-[2-fluoro-4-[[3-(2-methyl-5-propoxy-phenyl)phenyl]methoxy]phenoxy]acetic acid

SMILES c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OCCC

Canonical_SMILES CCCOc1ccc(c(c1)c1cccc(c1)COc1ccc(c(c1)F)OCC(=O)O)C

InChI 1/C25H25FO5/c1-3-11-29-20-8-7-17(2)22(13-20)19-6-4-5-18(12-19)15-30-21-9-10-24(23(26)14-21)31-16-25(27)28/h4-10,12-14H,3,11,15-16H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H25FO5/c1-3-11-29-20-8-7-17(2)22(13-20)19-6-4-5-18(12-19)15-30-21-9-10-24(23(26)14-21)31-16-25(27)28/h4-10,12-14H,3,11,15-16H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:21,20,24,1,3,2,4,5,6,7,25,8,9,10,22,23,14,13,11,15,16,12,18,17,19,31,26,27,30,28,29/E:(27,28)/F:21,20,24,1,3,2,4,5,6,7,25,8,9,10,22,23,14,13,11,15,16,12,18,17,19,31,27,26,30,28,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;s14;;s13;s19;s21;s24;d19;s19;s16s22;s17s23;s15s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.1168,-.3797,0;4.1168,-1.3849,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;2.3818,-1.3849,0;1.7373,4.0091,0;.8675,.4975,0;2.3818,-.3797,0;0,2.0104,0;3.2493,.1178,0;3.2493,-1.8926,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;3.2493,1.1178,0;5.8474,-4.3926,0;0,3.0104,0;3.462,7.0167,0;4.9813,-3.8926,0;4.1153,-3.3926,0;4.3214,8.5205,0;2.5894,8.5128,0;0,4.0104,0;3.4664,6.0167,0;3.2493,-2.8926,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.5494,-.1291,0;4.5505,-1.6336,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;1.948,-1.6336,0;1.7365,3.5091,0;2.7493,1.1178,0;3.7493,1.1178,0;3.2493,1.6178,0;5.5974,-4.8256,0;6.0974,-3.9596,0;6.2804,-4.6426,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;5.2313,-3.4596,0;4.7313,-4.3256,0;3.8653,-3.8256,0;4.3653,-2.9596,0;2.5872,9.0128,0;

Duplicates CHEMBL5199948

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.sdf

Formula	C₂₅H₂₅FO₅
MW	424.47
InChIKey	ZOMQDHLEVLBENQ-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
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	5.46
logP	5.6323
PSA	64.99
MR	116.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.35
PM7_Total_Energy_ev	-5349.41307
PM7_Electronic_Energy_ev	-40831.38615
PM7_Dipole_Debye	2.96628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	464.37
PM7_COSMO_Volue_cubic_ang	508.93
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.5527669562612343
OPENEYE_Name	2-[2-fluoro-4-[[3-(2-methyl-5-propoxy-phenyl)phenyl]methoxy]phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3cc(ccc3C)OCCC
Canonical_SMILES	CCCOc1ccc(c(c1)c1cccc(c1)COc1ccc(c(c1)F)OCC(=O)O)C
InChI	1/C25H25FO5/c1-3-11-29-20-8-7-17(2)22(13-20)19-6-4-5-18(12-19)15-30-21-9-10-24(23(26)14-21)31-16-25(27)28/h4-10,12-14H,3,11,15-16H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H25FO5/c1-3-11-29-20-8-7-17(2)22(13-20)19-6-4-5-18(12-19)15-30-21-9-10-24(23(26)14-21)31-16-25(27)28/h4-10,12-14H,3,11,15-16H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:21,20,24,1,3,2,4,5,6,7,25,8,9,10,22,23,14,13,11,15,16,12,18,17,19,31,26,27,30,28,29/E:(27,28)/F:21,20,24,1,3,2,4,5,6,7,25,8,9,10,22,23,14,13,11,15,16,12,18,17,19,31,27,26,30,28,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;s9s11;d3s8;s4d12;s5d9;s6d10;s7;s10d17;;s14;;s13;s19;s21;s24;d19;s19;s16s22;s17s23;s15s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.1168,-.3797,0;4.1168,-1.3849,0;.8675,5.5104,0;1.7313,6.0142,0;.8675,1.5027,0;2.3818,-1.3849,0;1.7373,4.0091,0;.8675,.4975,0;2.3818,-.3797,0;0,2.0104,0;3.2493,.1178,0;3.2493,-1.8926,0;.866,4.5104,0;2.6026,5.5129,0;2.61,4.5078,0;3.4576,8.0167,0;3.2493,1.1178,0;5.8474,-4.3926,0;0,3.0104,0;3.462,7.0167,0;4.9813,-3.8926,0;4.1153,-3.3926,0;4.3214,8.5205,0;2.5894,8.5128,0;0,4.0104,0;3.4664,6.0167,0;3.2493,-2.8926,0;3.4767,4.009,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.5494,-.1291,0;4.5505,-1.6336,0;.4341,5.7598,0;1.7299,6.5142,0;1.3012,1.7514,0;1.948,-1.6336,0;1.7365,3.5091,0;2.7493,1.1178,0;3.7493,1.1178,0;3.2493,1.6178,0;5.5974,-4.8256,0;6.0974,-3.9596,0;6.2804,-4.6426,0;-.5,3.0104,0;.5,3.0104,0;3.962,7.0189,0;2.962,7.0145,0;5.2313,-3.4596,0;4.7313,-4.3256,0;3.8653,-3.8256,0;4.3653,-2.9596,0;2.5872,9.0128,0;
Duplicates	CHEMBL5199948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199948.sdf