CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190542_p0 (2532781)

Formula C₂₄H₂₅FN₂O₃

MW 408.47

InChIKey LNEDQAWTOMOVLK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 5.147

PSA 70.59

MR 113.701

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.19818

PM7_Total_Energy_ev -5007.30531

PM7_Electronic_Energy_ev -38118.66855

PM7_Dipole_Debye 3.93909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 447.91

PM7_COSMO_Volue_cubic_ang 497.47

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 2.4448436342202764

OPENEYE_Name 3-[[2-fluoro-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]propanehydroxamic acid

SMILES c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)F)CNCCC(=O)NO

Canonical_SMILES ONC(=O)CCNCc1ccc(cc1F)OCc1cccc(c1C)c1ccccc1

InChI 1/C24H25FN2O3/c1-17-20(8-5-9-22(17)18-6-3-2-4-7-18)16-30-21-11-10-19(23(25)14-21)15-26-13-12-24(28)27-29/h2-11,14,26,29H,12-13,15-16H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H25FN2O3/c1-17-20(8-5-9-22(17)18-6-3-2-4-7-18)16-30-21-11-10-19(23(25)14-21)15-26-13-12-24(28)27-29/h2-11,14,26,29H,12-13,15-16H2,1H3,(H,27,28)

AuxInfo 1/1/N:20,1,2,3,4,5,6,8,7,9,10,23,24,11,21,22,16,12,15,14,17,13,18,19,30,26,25,27,28,29/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;d5s6;s7s12;d8;s9;d13s14;s10d11;s11d15;;s16;s15;s14;s19;s23;s19;s21s24;d19;s25;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4441,8.7821,0;3.4456,7.7821,0;1.7105,7.7744,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;2.5713,9.2808,0;.872,4.2604,0;2.5833,7.2757,0;1.7001,8.7795,0;5.1641,12.7847,0;1.7395,3.763,0;2.5698,10.2808,0;1.7261,5.7706,0;4.2989,12.2834,0;3.4336,11.7821,0;6.0309,12.286,0;2.5683,11.2808,0;5.1626,13.7847,0;6.8962,12.7873,0;2.5892,6.2757,0;.8319,9.2756,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.8763,9.0334,0;3.8798,7.534,0;1.2794,7.5212,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;3.0698,10.2816,0;2.0698,10.2801,0;1.9787,5.3391,0;1.4736,6.2021,0;4.0482,12.716,0;4.5495,11.8508,0;3.183,12.2147,0;3.6842,11.3495,0;6.0317,11.786,0;2.1349,11.5302,0;7.3296,12.538,0;

Duplicates CHEMBL5190542_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p0.sdf

Formula	C₂₄H₂₅FN₂O₃
MW	408.47
InChIKey	LNEDQAWTOMOVLK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	5.147
PSA	70.59
MR	113.701
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.19818
PM7_Total_Energy_ev	-5007.30531
PM7_Electronic_Energy_ev	-38118.66855
PM7_Dipole_Debye	3.93909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	447.91
PM7_COSMO_Volue_cubic_ang	497.47
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	2.4448436342202764
OPENEYE_Name	3-[[2-fluoro-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]propanehydroxamic acid
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)F)CNCCC(=O)NO
Canonical_SMILES	ONC(=O)CCNCc1ccc(cc1F)OCc1cccc(c1C)c1ccccc1
InChI	1/C24H25FN2O3/c1-17-20(8-5-9-22(17)18-6-3-2-4-7-18)16-30-21-11-10-19(23(25)14-21)15-26-13-12-24(28)27-29/h2-11,14,26,29H,12-13,15-16H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H25FN2O3/c1-17-20(8-5-9-22(17)18-6-3-2-4-7-18)16-30-21-11-10-19(23(25)14-21)15-26-13-12-24(28)27-29/h2-11,14,26,29H,12-13,15-16H2,1H3,(H,27,28)
AuxInfo	1/1/N:20,1,2,3,4,5,6,8,7,9,10,23,24,11,21,22,16,12,15,14,17,13,18,19,30,26,25,27,28,29/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;d5s6;s7s12;d8;s9;d13s14;s10d11;s11d15;;s16;s15;s14;s19;s23;s19;s21s24;d19;s25;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4441,8.7821,0;3.4456,7.7821,0;1.7105,7.7744,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;2.5713,9.2808,0;.872,4.2604,0;2.5833,7.2757,0;1.7001,8.7795,0;5.1641,12.7847,0;1.7395,3.763,0;2.5698,10.2808,0;1.7261,5.7706,0;4.2989,12.2834,0;3.4336,11.7821,0;6.0309,12.286,0;2.5683,11.2808,0;5.1626,13.7847,0;6.8962,12.7873,0;2.5892,6.2757,0;.8319,9.2756,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.8763,9.0334,0;3.8798,7.534,0;1.2794,7.5212,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;3.0698,10.2816,0;2.0698,10.2801,0;1.9787,5.3391,0;1.4736,6.2021,0;4.0482,12.716,0;4.5495,11.8508,0;3.183,12.2147,0;3.6842,11.3495,0;6.0317,11.786,0;2.1349,11.5302,0;7.3296,12.538,0;
Duplicates	CHEMBL5190542_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p0.sdf