CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199949_p0 (2542943)

Formula C₂₉H₃₃FN₂O₅

MW 508.59

InChIKey FSHFHBWUJFKAED-OKPOJWAQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.84

logP 6.0885

PSA 89.05

MR 138.992

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.05763

PM7_Total_Energy_ev -6320.06519

PM7_Electronic_Energy_ev -52696.95823

PM7_Dipole_Debye 5.86335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 546.97

PM7_COSMO_Volue_cubic_ang 610.23

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.3044757080359197

OPENEYE_Name 6-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2-fluoro-phenyl]methylamino]hexanehydroxamic acid

SMILES c1cc(c(c(c1)COc2ccc(c(c2)F)CNCCCCCC(=O)NO)C)c3ccc4c(c3)OCCO4

Canonical_SMILES ONC(=O)CCCCCNCc1ccc(cc1F)OCc1cccc(c1C)c1ccc2c(c1)OCCO2

InChI 1/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)

AuxInfo 1/1/N:22,27,26,28,1,4,2,25,5,3,7,6,29,20,21,8,9,23,24,14,10,13,12,17,11,18,15,16,19,37,31,30,32,35,33,34,36/F:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;s3d8;s2s10;d4;s5;d11s12;s6;s8d15;s7d9;s9d13;;;s20;s14;s13;s12;s19;s25;s26;s27;s28;s19;s23s29;d19;s15s20;s16s21;s30;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;/rC:-3.2494,-1.8801,0;-2.3841,-1.3789,0;;-3.2539,-2.8801,0;-4.1334,-7.3801,0;.8679,.5078,0;-3.2672,-6.8802,0;.8679,-1.5035,0;-4.1303,-5.3749,0;0,-1.0057,0;-1.5143,-1.8829,0;-2.3841,-3.3841,0;-5.0024,-6.8749,0;-1.5099,-2.888,0;1.7358,0,0;1.7371,-1.0057,0;-3.2613,-5.8802,0;-5.0053,-5.8697,0;-6.735,-13.8747,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6446,-3.3893,0;-5.8684,-7.3748,0;-2.3886,-4.3841,0;-6.7349,-12.8747,0;-6.7348,-11.8747,0;-6.7347,-10.8747,0;-6.7347,-9.8747,0;-6.7346,-8.8747,0;-5.869,-14.3748,0;-6.7345,-7.8747,0;-7.601,-14.3746,0;2.6012,.5067,0;2.6038,-1.5046,0;-5.8691,-15.3748,0;-2.3931,-5.3841,0;-5.8698,-5.3671,0;-3.6821,-1.6295,0;-2.384,-.8789,0;-.4337,.2487,0;-3.6876,-3.1289,0;-4.1342,-7.8801,0;.8679,1.0078,0;-2.835,-7.1315,0;.8677,-2.0035,0;-4.1273,-4.8749,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.8953,-3.8219,0;-.394,-2.9567,0;-.212,-3.64,0;-5.6185,-7.8078,0;-6.1184,-6.9418,0;-1.8886,-4.3863,0;-2.8886,-4.3818,0;-7.2349,-12.8747,0;-6.2349,-12.8748,0;-7.2348,-11.8747,0;-6.2348,-11.8748,0;-7.2347,-10.8747,0;-6.2347,-10.8748,0;-7.2347,-9.8747,0;-6.2347,-9.8748,0;-7.2346,-8.8747,0;-6.2346,-8.8748,0;-5.436,-14.1248,0;-7.1675,-7.6247,0;-5.4361,-15.6248,0;

Duplicates CHEMBL5199949_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p0.sdf

Formula	C₂₉H₃₃FN₂O₅
MW	508.59
InChIKey	FSHFHBWUJFKAED-OKPOJWAQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.84
logP	6.0885
PSA	89.05
MR	138.992
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.05763
PM7_Total_Energy_ev	-6320.06519
PM7_Electronic_Energy_ev	-52696.95823
PM7_Dipole_Debye	5.86335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	546.97
PM7_COSMO_Volue_cubic_ang	610.23
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.3044757080359197
OPENEYE_Name	6-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2-fluoro-phenyl]methylamino]hexanehydroxamic acid
SMILES	c1cc(c(c(c1)COc2ccc(c(c2)F)CNCCCCCC(=O)NO)C)c3ccc4c(c3)OCCO4
Canonical_SMILES	ONC(=O)CCCCCNCc1ccc(cc1F)OCc1cccc(c1C)c1ccc2c(c1)OCCO2
InChI	1/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)
AuxInfo	1/1/N:22,27,26,28,1,4,2,25,5,3,7,6,29,20,21,8,9,23,24,14,10,13,12,17,11,18,15,16,19,37,31,30,32,35,33,34,36/F:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;s3d8;s2s10;d4;s5;d11s12;s6;s8d15;s7d9;s9d13;;;s20;s14;s13;s12;s19;s25;s26;s27;s28;s19;s23s29;d19;s15s20;s16s21;s30;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;/rC:-3.2494,-1.8801,0;-2.3841,-1.3789,0;;-3.2539,-2.8801,0;-4.1334,-7.3801,0;.8679,.5078,0;-3.2672,-6.8802,0;.8679,-1.5035,0;-4.1303,-5.3749,0;0,-1.0057,0;-1.5143,-1.8829,0;-2.3841,-3.3841,0;-5.0024,-6.8749,0;-1.5099,-2.888,0;1.7358,0,0;1.7371,-1.0057,0;-3.2613,-5.8802,0;-5.0053,-5.8697,0;-6.735,-13.8747,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6446,-3.3893,0;-5.8684,-7.3748,0;-2.3886,-4.3841,0;-6.7349,-12.8747,0;-6.7348,-11.8747,0;-6.7347,-10.8747,0;-6.7347,-9.8747,0;-6.7346,-8.8747,0;-5.869,-14.3748,0;-6.7345,-7.8747,0;-7.601,-14.3746,0;2.6012,.5067,0;2.6038,-1.5046,0;-5.8691,-15.3748,0;-2.3931,-5.3841,0;-5.8698,-5.3671,0;-3.6821,-1.6295,0;-2.384,-.8789,0;-.4337,.2487,0;-3.6876,-3.1289,0;-4.1342,-7.8801,0;.8679,1.0078,0;-2.835,-7.1315,0;.8677,-2.0035,0;-4.1273,-4.8749,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.8953,-3.8219,0;-.394,-2.9567,0;-.212,-3.64,0;-5.6185,-7.8078,0;-6.1184,-6.9418,0;-1.8886,-4.3863,0;-2.8886,-4.3818,0;-7.2349,-12.8747,0;-6.2349,-12.8748,0;-7.2348,-11.8747,0;-6.2348,-11.8748,0;-7.2347,-10.8747,0;-6.2347,-10.8748,0;-7.2347,-9.8747,0;-6.2347,-9.8748,0;-7.2346,-8.8747,0;-6.2346,-8.8748,0;-5.436,-14.1248,0;-7.1675,-7.6247,0;-5.4361,-15.6248,0;
Duplicates	CHEMBL5199949_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p0.sdf