CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110546 (11408)

Formula C₂₄H₂₄FN₃O₅

MW 453.47

InChIKey GNPAIDLIYRBNSS-SLSKDPHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.6988

PSA 141.75

MR 117.81

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.389

PM7_Total_Energy_ev -5771.99447

PM7_Electronic_Energy_ev -50733.35666

PM7_Dipole_Debye 2.96175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 421.32

PM7_COSMO_Volue_cubic_ang 534.51

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 3.1226266864203756

OPENEYE_Name (2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[(7-fluoro-2-naphthyl)methyl]-3-hydroxy-4-(hydroxyamino)-4-oxo-butanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc3ccc(cc3c2)F)C(C(=O)NO)O

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccc2c(c1)cc(cc2)F)O

InChI 1/C24H24FN3O5/c25-18-9-8-16-7-6-15(10-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/f/h27-28H,26H2

InChI_3D 1S/C24H24FN3O5/c25-18-9-8-16-7-6-15(10-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:1,2,3,6,7,8,4,5,9,10,21,20,11,14,15,12,13,16,22,23,24,18,17,19,33,25,26,27,31,29,28,30,32/E:(2,3)(4,5)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4s5;s10s11d12;d6s7;s8d10;s9d11;;;;s14;s15;s17s21;s18s20;s19s22;s18;s17s23;s19;d17;d18;d19;s24;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s27;s31;s32;/rC:-7.2088,2.258,0;-7.2088,1.258,0;-6.3457,2.763,0;.8679,-.4978,0;2.6038,-.4989,0;-6.3368,.7579,0;-5.4737,2.2629,0;;3.4748,.0022,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-5.4649,1.2578,0;0,1.0057,0;3.4735,1.0079,0;-2.2324,1.1332,0;-4.2274,-.6046,0;-2.1049,3.3656,0;-4.5974,.7604,0;-.8675,1.5032,0;-1.7349,2.0007,0;-3.7299,.2629,0;-2.6024,2.4982,0;-3.7249,-1.4692,0;-3.2324,1.1303,0;-1.1049,3.3685,0;-1.7299,.2686,0;-5.2274,-.6075,0;-2.6074,4.2302,0;-3.4699,2.9957,0;-.6074,4.236,0;4.3394,1.5081,0;-7.6425,2.5067,0;-7.6415,1.0073,0;-6.3478,3.263,0;.8677,-.9978,0;2.6037,-.9989,0;-6.3369,.2579,0;-5.0421,2.5155,0;-.4327,-.2506,0;3.9078,-.2479,0;.8679,2.0135,0;2.5999,2.0124,0;-4.8461,.3266,0;-4.3486,1.1941,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.4862,2.4344,0;-3.2962,.0141,0;-2.8512,2.0644,0;-3.2249,-1.4677,0;-3.9737,-1.9029,0;-3.4837,1.5626,0;-.8537,2.9363,0;-3.4713,3.4957,0;-.8587,4.6683,0;

Duplicates CHEMBL110546

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110546.sdf

Formula	C₂₄H₂₄FN₃O₅
MW	453.47
InChIKey	GNPAIDLIYRBNSS-SLSKDPHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.6988
PSA	141.75
MR	117.81
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.389
PM7_Total_Energy_ev	-5771.99447
PM7_Electronic_Energy_ev	-50733.35666
PM7_Dipole_Debye	2.96175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	421.32
PM7_COSMO_Volue_cubic_ang	534.51
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	3.1226266864203756
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[(7-fluoro-2-naphthyl)methyl]-3-hydroxy-4-(hydroxyamino)-4-oxo-butanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc3ccc(cc3c2)F)C(C(=O)NO)O
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccc2c(c1)cc(cc2)F)O
InChI	1/C24H24FN3O5/c25-18-9-8-16-7-6-15(10-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/f/h27-28H,26H2
InChI_3D	1S/C24H24FN3O5/c25-18-9-8-16-7-6-15(10-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:1,2,3,6,7,8,4,5,9,10,21,20,11,14,15,12,13,16,22,23,24,18,17,19,33,25,26,27,31,29,28,30,32/E:(2,3)(4,5)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4s5;s10s11d12;d6s7;s8d10;s9d11;;;;s14;s15;s17s21;s18s20;s19s22;s18;s17s23;s19;d17;d18;d19;s24;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s27;s31;s32;/rC:-7.2088,2.258,0;-7.2088,1.258,0;-6.3457,2.763,0;.8679,-.4978,0;2.6038,-.4989,0;-6.3368,.7579,0;-5.4737,2.2629,0;;3.4748,.0022,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-5.4649,1.2578,0;0,1.0057,0;3.4735,1.0079,0;-2.2324,1.1332,0;-4.2274,-.6046,0;-2.1049,3.3656,0;-4.5974,.7604,0;-.8675,1.5032,0;-1.7349,2.0007,0;-3.7299,.2629,0;-2.6024,2.4982,0;-3.7249,-1.4692,0;-3.2324,1.1303,0;-1.1049,3.3685,0;-1.7299,.2686,0;-5.2274,-.6075,0;-2.6074,4.2302,0;-3.4699,2.9957,0;-.6074,4.236,0;4.3394,1.5081,0;-7.6425,2.5067,0;-7.6415,1.0073,0;-6.3478,3.263,0;.8677,-.9978,0;2.6037,-.9989,0;-6.3369,.2579,0;-5.0421,2.5155,0;-.4327,-.2506,0;3.9078,-.2479,0;.8679,2.0135,0;2.5999,2.0124,0;-4.8461,.3266,0;-4.3486,1.1941,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.4862,2.4344,0;-3.2962,.0141,0;-2.8512,2.0644,0;-3.2249,-1.4677,0;-3.9737,-1.9029,0;-3.4837,1.5626,0;-.8537,2.9363,0;-3.4713,3.4957,0;-.8587,4.6683,0;
Duplicates	CHEMBL110546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110546.sdf