CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106444 (6790)

Formula C₂₄H₂₅N₃O₆

MW 451.48

InChIKey GXDQZYLNUJTFNI-QXSWTRGNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.68

logP 2.2653

PSA 161.98

MR 119.875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.86874

PM7_Total_Energy_ev -5615.20171

PM7_Electronic_Energy_ev -50624.73814

PM7_Dipole_Debye 1.72621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 421.66

PM7_COSMO_Volue_cubic_ang 538.31

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 2.9009389030612245

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

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc3ccc(cc3c2)O)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)O)O

InChI 1/C24H25N3O6/c25-22(30)20(12-14-4-2-1-3-5-14)26-23(31)19(21(29)24(32)27-33)11-15-6-7-16-8-9-18(28)13-17(16)10-15/h1-10,13,19-21,28-29,33H,11-12H2,(H2,25,30)(H,26,31)(H,27,32)/f/h26-27H,25H2

InChI_3D 1S/C24H25N3O6/c25-22(30)20(12-14-4-2-1-3-5-14)26-23(31)19(21(29)24(32)27-33)11-15-6-7-16-8-9-18(28)13-17(16)10-15/h1-10,13,19-21,28-29,33H,11-12H2,(H2,25,30)(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:1,2,3,6,7,8,4,5,9,10,21,20,11,14,15,12,13,16,22,23,24,18,17,19,25,26,27,31,32,29,28,30,33/E:(2,3)(4,5)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4s5;s10s11d12;d6s7;s8d10;s9d11;;;;s14;s15;s17s21;s18s20;s19s22;s18;s17s23;s19;d17;d18;d19;s16;s24;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s27;s31;s32;s33;/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;4.3394,1.5081,0;-3.4699,2.9957,0;-.6074,4.236,0;-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;4.3393,2.0081,0;-3.4713,3.4957,0;-.8587,4.6683,0;

Duplicates CHEMBL106444

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106444.sdf

Formula	C₂₄H₂₅N₃O₆
MW	451.48
InChIKey	GXDQZYLNUJTFNI-QXSWTRGNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.68
logP	2.2653
PSA	161.98
MR	119.875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.86874
PM7_Total_Energy_ev	-5615.20171
PM7_Electronic_Energy_ev	-50624.73814
PM7_Dipole_Debye	1.72621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	421.66
PM7_COSMO_Volue_cubic_ang	538.31
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	2.9009389030612245
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-3-hydroxy-4-(hydroxyamino)-2-[(7-hydroxy-2-naphthyl)methyl]-4-oxo-butanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc3ccc(cc3c2)O)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)O)O
InChI	1/C24H25N3O6/c25-22(30)20(12-14-4-2-1-3-5-14)26-23(31)19(21(29)24(32)27-33)11-15-6-7-16-8-9-18(28)13-17(16)10-15/h1-10,13,19-21,28-29,33H,11-12H2,(H2,25,30)(H,26,31)(H,27,32)/f/h26-27H,25H2
InChI_3D	1S/C24H25N3O6/c25-22(30)20(12-14-4-2-1-3-5-14)26-23(31)19(21(29)24(32)27-33)11-15-6-7-16-8-9-18(28)13-17(16)10-15/h1-10,13,19-21,28-29,33H,11-12H2,(H2,25,30)(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:1,2,3,6,7,8,4,5,9,10,21,20,11,14,15,12,13,16,22,23,24,18,17,19,25,26,27,31,32,29,28,30,33/E:(2,3)(4,5)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4s5;s10s11d12;d6s7;s8d10;s9d11;;;;s14;s15;s17s21;s18s20;s19s22;s18;s17s23;s19;d17;d18;d19;s16;s24;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s27;s31;s32;s33;/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;4.3394,1.5081,0;-3.4699,2.9957,0;-.6074,4.236,0;-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;4.3393,2.0081,0;-3.4713,3.4957,0;-.8587,4.6683,0;
Duplicates	CHEMBL106444
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106444.sdf