CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186043_p0 (2527863)

Formula C₂₇H₃₁FN₂O₃

MW 450.55

InChIKey RSRIYMGPCMRJBW-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 7

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 1

XLogP3 0

XLogP 6.25

logP 6.3173

PSA 70.59

MR 128.122

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.08158

PM7_Total_Energy_ev -5457.16986

PM7_Electronic_Energy_ev -43802.56255

PM7_Dipole_Debye 4.27419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 506.12

PM7_COSMO_Volue_cubic_ang 565.49

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.3643101888724543

OPENEYE_Name 6-[[2-fluoro-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]hexanehydroxamic acid

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

Canonical_SMILES ONC(=O)CCCCCNCc1ccc(cc1F)OCc1cccc(c1C)c1ccccc1

InChI 1/C27H31FN2O3/c1-20-23(11-8-12-25(20)21-9-4-2-5-10-21)19-33-24-15-14-22(26(28)17-24)18-29-16-7-3-6-13-27(31)30-32/h2,4-5,8-12,14-15,17,29,32H,3,6-7,13,16,18-19H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H31FN2O3/c1-20-23(11-8-12-25(20)21-9-4-2-5-10-21)19-33-24-15-14-22(26(28)17-24)18-29-16-7-3-6-13-27(31)30-32/h2,4-5,8-12,14-15,17,29,32H,3,6-7,13,16,18-19H2,1H3,(H,30,31)

AuxInfo 1/1/N:20,1,25,2,3,24,26,4,5,6,8,7,23,9,10,27,11,21,22,16,12,15,14,17,13,18,19,33,29,28,30,31,32/E:(4,5)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;d5s6;s7s12;d8;s9;d13s14;s10d11;s11d15;;s16;s15;s14;s19;s23;s24;s25;s26;s19;s21s27;d19;s28;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;s25;s26;s26;s27;s27;s28;s29;s31;/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;7.76,14.2886,0;1.7395,3.763,0;2.5698,10.2808,0;1.7261,5.7706,0;6.8947,13.7873,0;6.0294,13.286,0;5.1641,12.7847,0;4.2989,12.2834,0;3.4336,11.7821,0;8.6267,13.7899,0;2.5683,11.2808,0;7.7585,15.2886,0;9.492,14.2912,0;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;6.644,14.2199,0;7.1453,13.3547,0;5.7788,13.7186,0;6.2801,12.8534,0;4.9135,13.2173,0;5.4148,12.3521,0;4.0482,12.716,0;4.5495,11.8508,0;3.183,12.2147,0;3.6842,11.3495,0;8.6275,13.2899,0;2.1349,11.5302,0;9.9254,14.0419,0;

Duplicates CHEMBL5186043_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p0.sdf

Formula	C₂₇H₃₁FN₂O₃
MW	450.55
InChIKey	RSRIYMGPCMRJBW-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	7
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	1
XLogP3	0
XLogP	6.25
logP	6.3173
PSA	70.59
MR	128.122
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.08158
PM7_Total_Energy_ev	-5457.16986
PM7_Electronic_Energy_ev	-43802.56255
PM7_Dipole_Debye	4.27419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	506.12
PM7_COSMO_Volue_cubic_ang	565.49
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.3643101888724543
OPENEYE_Name	6-[[2-fluoro-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]hexanehydroxamic acid
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)F)CNCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCNCc1ccc(cc1F)OCc1cccc(c1C)c1ccccc1
InChI	1/C27H31FN2O3/c1-20-23(11-8-12-25(20)21-9-4-2-5-10-21)19-33-24-15-14-22(26(28)17-24)18-29-16-7-3-6-13-27(31)30-32/h2,4-5,8-12,14-15,17,29,32H,3,6-7,13,16,18-19H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H31FN2O3/c1-20-23(11-8-12-25(20)21-9-4-2-5-10-21)19-33-24-15-14-22(26(28)17-24)18-29-16-7-3-6-13-27(31)30-32/h2,4-5,8-12,14-15,17,29,32H,3,6-7,13,16,18-19H2,1H3,(H,30,31)
AuxInfo	1/1/N:20,1,25,2,3,24,26,4,5,6,8,7,23,9,10,27,11,21,22,16,12,15,14,17,13,18,19,33,29,28,30,31,32/E:(4,5)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;d5s6;s7s12;d8;s9;d13s14;s10d11;s11d15;;s16;s15;s14;s19;s23;s24;s25;s26;s19;s21s27;d19;s28;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;s25;s26;s26;s27;s27;s28;s29;s31;/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;7.76,14.2886,0;1.7395,3.763,0;2.5698,10.2808,0;1.7261,5.7706,0;6.8947,13.7873,0;6.0294,13.286,0;5.1641,12.7847,0;4.2989,12.2834,0;3.4336,11.7821,0;8.6267,13.7899,0;2.5683,11.2808,0;7.7585,15.2886,0;9.492,14.2912,0;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;6.644,14.2199,0;7.1453,13.3547,0;5.7788,13.7186,0;6.2801,12.8534,0;4.9135,13.2173,0;5.4148,12.3521,0;4.0482,12.716,0;4.5495,11.8508,0;3.183,12.2147,0;3.6842,11.3495,0;8.6275,13.2899,0;2.1349,11.5302,0;9.9254,14.0419,0;
Duplicates	CHEMBL5186043_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p0.sdf