CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108412 (8995)

Formula C₂₄H₂₄FN₃O₅

MW 453.47

InChIKey OYZQESBTDIZNIE-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 -178.25861

PM7_Total_Energy_ev -5771.99116

PM7_Electronic_Energy_ev -50541.82223

PM7_Dipole_Debye 2.32016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 421.04

PM7_COSMO_Volue_cubic_ang 537.38

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.114250063115375

OPENEYE_Name (2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[(6-fluoro-2-naphthyl)methyl]-3-hydroxy-4-(hydroxyamino)-4-oxo-butanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc3cc(ccc3c2)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)ccc(c2)F)O

InChI 1/C24H24FN3O5/c25-18-9-8-16-10-15(6-7-17(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/c25-18-9-8-16-10-15(6-7-17(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;;;s5s10;s4s11d12;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:-7.2033,-1.2834,0;-7.2077,-.2834,0;-6.338,-1.7847,0;.8679,1.5135,0;2.6038,-.4989,0;-6.3379,.2205,0;-5.4682,-1.2808,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-5.4637,-.2757,0;;3.4735,1.0079,0;-2.2319,-.1371,0;-4.2343,1.5921,0;-2.0947,-2.369,0;-4.5984,.2255,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-3.7331,.7267,0;-2.5959,-1.5037,0;-3.7355,2.4588,0;-3.2319,-.1386,0;-1.0947,-2.3676,0;-1.7331,.7296,0;-5.2343,1.5906,0;-2.5935,-3.2357,0;-3.4613,-2.0049,0;-.5935,-3.2329,0;4.3394,1.5081,0;-7.636,-1.534,0;-7.6414,-.0346,0;-6.338,-2.2847,0;.8679,2.0135,0;2.6037,-.9989,0;-6.34,.7205,0;-5.0356,-1.5315,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-4.849,.6582,0;-4.3478,-.2071,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4351,0;-3.3004,.9774,0;-2.8466,-1.071,0;-3.9862,2.8915,0;-3.2355,2.4595,0;-3.4812,-.5719,0;-.8453,-1.9342,0;-3.4605,-2.5049,0;-.8429,-3.6663,0;

Duplicates CHEMBL108412

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108412.sdf

Formula	C₂₄H₂₄FN₃O₅
MW	453.47
InChIKey	OYZQESBTDIZNIE-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	-178.25861
PM7_Total_Energy_ev	-5771.99116
PM7_Electronic_Energy_ev	-50541.82223
PM7_Dipole_Debye	2.32016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	421.04
PM7_COSMO_Volue_cubic_ang	537.38
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.114250063115375
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[(6-fluoro-2-naphthyl)methyl]-3-hydroxy-4-(hydroxyamino)-4-oxo-butanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc3cc(ccc3c2)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)ccc(c2)F)O
InChI	1/C24H24FN3O5/c25-18-9-8-16-10-15(6-7-17(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/c25-18-9-8-16-10-15(6-7-17(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;;;s5s10;s4s11d12;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:-7.2033,-1.2834,0;-7.2077,-.2834,0;-6.338,-1.7847,0;.8679,1.5135,0;2.6038,-.4989,0;-6.3379,.2205,0;-5.4682,-1.2808,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-5.4637,-.2757,0;;3.4735,1.0079,0;-2.2319,-.1371,0;-4.2343,1.5921,0;-2.0947,-2.369,0;-4.5984,.2255,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-3.7331,.7267,0;-2.5959,-1.5037,0;-3.7355,2.4588,0;-3.2319,-.1386,0;-1.0947,-2.3676,0;-1.7331,.7296,0;-5.2343,1.5906,0;-2.5935,-3.2357,0;-3.4613,-2.0049,0;-.5935,-3.2329,0;4.3394,1.5081,0;-7.636,-1.534,0;-7.6414,-.0346,0;-6.338,-2.2847,0;.8679,2.0135,0;2.6037,-.9989,0;-6.34,.7205,0;-5.0356,-1.5315,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-4.849,.6582,0;-4.3478,-.2071,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4351,0;-3.3004,.9774,0;-2.8466,-1.071,0;-3.9862,2.8915,0;-3.2355,2.4595,0;-3.4812,-.5719,0;-.8453,-1.9342,0;-3.4605,-2.5049,0;-.8429,-3.6663,0;
Duplicates	CHEMBL108412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108412.sdf