CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186275 (2528113)

Formula C₂₉H₂₅FO₅

MW 472.51

InChIKey NIFBZWXTONJMSG-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

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 6.09

logP 6.4771

PSA 64.99

MR 132.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.79502

PM7_Total_Energy_ev -5839.20086

PM7_Electronic_Energy_ev -45923.40495

PM7_Dipole_Debye 4.30524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 508.33

PM7_COSMO_Volue_cubic_ang 556.3

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.8589762389904037

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

SMILES c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3ccc4cc(ccc4c3)OCC5CC5

Canonical_SMILES OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1ccc2c(c1)ccc(c2)OCC1CC1

InChI 1/C29H25FO5/c30-27-15-26(10-11-28(27)35-18-29(31)32)34-17-20-2-1-3-21(12-20)22-6-7-24-14-25(9-8-23(24)13-22)33-16-19-4-5-19/h1-3,6-15,19H,4-5,16-18H2,(H,31,32)/f/h31H

InChI_3D 1S/C29H25FO5/c30-27-15-26(10-11-28(27)35-18-29(31)32)34-17-20-2-1-3-21(12-20)22-6-7-24-14-25(9-8-23(24)13-22)33-16-19-4-5-19/h1-3,6-15,19H,4-5,16-18H2,(H,31,32)

AuxInfo 1/1/N:1,6,4,24,25,5,2,3,7,8,9,12,10,11,13,29,27,28,26,18,17,16,14,15,19,20,22,21,23,35,30,31,34,32,33/E:(4,5)(31,32)/F:1,6,4,24,25,5,2,3,7,8,9,12,10,11,13,29,27,28,26,18,17,16,14,15,19,20,22,21,23,35,31,30,34,32,33/E:(4,5)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;d8;;;;;s3s10;s2s11d14;s5d10;s4d12s16;d6s12;s7d11;s8d13;s9;s13d21;;;s24;s24s25;s18;s23;s26;d23;s23;s20s27;s21s28;s19s29;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s31;/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;5.3251,4.4331,0;4.6824,5.1992,0;4.3386,4.2581,0;-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;5.7581,4.6832,0;5.4964,3.9633,0;4.2496,5.4495,0;5.004,5.5821,0;3.8463,4.3452,0;-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 CHEMBL5186275

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186275.sdf

Formula	C₂₉H₂₅FO₅
MW	472.51
InChIKey	NIFBZWXTONJMSG-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
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	6.09
logP	6.4771
PSA	64.99
MR	132.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.79502
PM7_Total_Energy_ev	-5839.20086
PM7_Electronic_Energy_ev	-45923.40495
PM7_Dipole_Debye	4.30524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	508.33
PM7_COSMO_Volue_cubic_ang	556.3
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.8589762389904037
OPENEYE_Name	2-[4-[[3-[6-(cyclopropylmethoxy)-2-naphthyl]phenyl]methoxy]-2-fluoro-phenoxy]acetic acid
SMILES	c1cc(cc(c1)COc2ccc(c(c2)F)OCC(=O)O)c3ccc4cc(ccc4c3)OCC5CC5
Canonical_SMILES	OC(=O)COc1ccc(cc1F)OCc1cccc(c1)c1ccc2c(c1)ccc(c2)OCC1CC1
InChI	1/C29H25FO5/c30-27-15-26(10-11-28(27)35-18-29(31)32)34-17-20-2-1-3-21(12-20)22-6-7-24-14-25(9-8-23(24)13-22)33-16-19-4-5-19/h1-3,6-15,19H,4-5,16-18H2,(H,31,32)/f/h31H
InChI_3D	1S/C29H25FO5/c30-27-15-26(10-11-28(27)35-18-29(31)32)34-17-20-2-1-3-21(12-20)22-6-7-24-14-25(9-8-23(24)13-22)33-16-19-4-5-19/h1-3,6-15,19H,4-5,16-18H2,(H,31,32)
AuxInfo	1/1/N:1,6,4,24,25,5,2,3,7,8,9,12,10,11,13,29,27,28,26,18,17,16,14,15,19,20,22,21,23,35,30,31,34,32,33/E:(4,5)(31,32)/F:1,6,4,24,25,5,2,3,7,8,9,12,10,11,13,29,27,28,26,18,17,16,14,15,19,20,22,21,23,35,31,30,34,32,33/E:(4,5)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;d8;;;;;s3s10;s2s11d14;s5d10;s4d12s16;d6s12;s7d11;s8d13;s9;s13d21;;;s24;s24s25;s18;s23;s26;d23;s23;s20s27;s21s28;s19s29;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s31;/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;5.3251,4.4331,0;4.6824,5.1992,0;4.3386,4.2581,0;-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;5.7581,4.6832,0;5.4964,3.9633,0;4.2496,5.4495,0;5.004,5.5821,0;3.8463,4.3452,0;-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	CHEMBL5186275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186275.sdf