CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109596 (10318)

Formula C₂₅H₃₁N₃O₄

MW 437.54

InChIKey YLXVWRCBKXEQFD-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.1336

PSA 108.39

MR 122.861

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.25718

PM7_Total_Energy_ev -5227.5446

PM7_Electronic_Energy_ev -49573.75222

PM7_Dipole_Debye 4.80657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 434.05

PM7_COSMO_Volue_cubic_ang 575.47

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 3.420096653942503

OPENEYE_Name (2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-(3-pyridyl)ethyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide

SMILES c1ccc(cc1)CC(C(=O)c2cccnc2)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C

Canonical_SMILES C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)c1cccnc1)Cc1ccccc1)CC(C)C)C(=O)NO

InChI 1/C25H31N3O4/c1-4-9-20(25(31)28-32)21(14-17(2)3)24(30)27-22(15-18-10-6-5-7-11-18)23(29)19-12-8-13-26-16-19/h4-8,10-13,16-17,20-22,32H,1,9,14-15H2,2-3H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C25H31N3O4/c1-4-9-20(25(31)28-32)21(14-17(2)3)24(30)27-22(15-18-10-6-5-7-11-18)23(29)19-12-8-13-26-16-19/h4-8,10-13,16-17,20-22,32H,1,9,14-15H2,2-3H3,(H,27,30)(H,28,31)/t20-,21+,22-/m0/s1

AuxInfo 1/1/N:12,17,18,13,1,2,3,4,20,6,7,5,8,21,19,9,25,11,10,24,23,22,14,15,16,26,27,28,29,30,31,32/E:(2,3)(6,7)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;;d12;s10;;;;;s11;s13;;s14s19;s15s21;s16s20s23;s17s18s21;d8s9;s15s22;s16;d14;d15;d16;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s28;s32;/rC:6.7256,2.8692,0;5.8618,3.373,0;6.7271,1.8692,0;-.8675,.4975,0;;4.9905,2.8716,0;5.8558,1.3678,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9831,1.8665,0;6.5613,-1.1088,0;5.696,-.6076,0;1.7328,-.0038,0;2.597,-1.2371,0;4.4613,-2.4718,0;1.861,-3.968,0;.4955,-3.6,0;3.4663,.9937,0;4.8293,-1.1063,0;2.229,-2.6026,0;2.5995,.495,0;3.0958,-2.1038,0;3.9625,-1.6051,0;1.3623,-3.1013,0;0,2.0104,0;3.0983,-.3718,0;3.96,-3.3371,0;1.7313,-1.0038,0;1.597,-1.2356,0;5.4613,-2.4733,0;4.4588,-4.2039,0;7.159,3.1186,0;5.8632,3.873,0;7.1601,1.6192,0;-1.3001,.2469,0;0,-.5,0;4.5586,3.1236,0;5.8566,.8678,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9947,-.8595,0;6.5606,-1.6088,0;5.6968,-.1076,0;2.2944,-3.7187,0;1.4276,-4.2174,0;2.1104,-4.4014,0;.7449,-4.0334,0;.2462,-3.1667,0;.0622,-3.8494,0;3.2169,1.4271,0;3.7157,.5604,0;5.0787,-1.5397,0;4.5799,-.6729,0;2.4784,-3.0359,0;1.9797,-2.1692,0;2.3502,.9284,0;3.3452,-2.5372,0;3.7132,-1.1717,0;1.1129,-2.6679,0;3.5983,-.3725,0;3.46,-3.3364,0;4.2081,-4.6365,0;

Duplicates CHEMBL109596

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109596.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109596.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109596.sdf

Formula	C₂₅H₃₁N₃O₄
MW	437.54
InChIKey	YLXVWRCBKXEQFD-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.1336
PSA	108.39
MR	122.861
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.25718
PM7_Total_Energy_ev	-5227.5446
PM7_Electronic_Energy_ev	-49573.75222
PM7_Dipole_Debye	4.80657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	434.05
PM7_COSMO_Volue_cubic_ang	575.47
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	3.420096653942503
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-(3-pyridyl)ethyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide
SMILES	c1ccc(cc1)CC(C(=O)c2cccnc2)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C
Canonical_SMILES	C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)c1cccnc1)Cc1ccccc1)CC(C)C)C(=O)NO
InChI	1/C25H31N3O4/c1-4-9-20(25(31)28-32)21(14-17(2)3)24(30)27-22(15-18-10-6-5-7-11-18)23(29)19-12-8-13-26-16-19/h4-8,10-13,16-17,20-22,32H,1,9,14-15H2,2-3H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C25H31N3O4/c1-4-9-20(25(31)28-32)21(14-17(2)3)24(30)27-22(15-18-10-6-5-7-11-18)23(29)19-12-8-13-26-16-19/h4-8,10-13,16-17,20-22,32H,1,9,14-15H2,2-3H3,(H,27,30)(H,28,31)/t20-,21+,22-/m0/s1
AuxInfo	1/1/N:12,17,18,13,1,2,3,4,20,6,7,5,8,21,19,9,25,11,10,24,23,22,14,15,16,26,27,28,29,30,31,32/E:(2,3)(6,7)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;;d12;s10;;;;;s11;s13;;s14s19;s15s21;s16s20s23;s17s18s21;d8s9;s15s22;s16;d14;d15;d16;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s28;s32;/rC:6.7256,2.8692,0;5.8618,3.373,0;6.7271,1.8692,0;-.8675,.4975,0;;4.9905,2.8716,0;5.8558,1.3678,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9831,1.8665,0;6.5613,-1.1088,0;5.696,-.6076,0;1.7328,-.0038,0;2.597,-1.2371,0;4.4613,-2.4718,0;1.861,-3.968,0;.4955,-3.6,0;3.4663,.9937,0;4.8293,-1.1063,0;2.229,-2.6026,0;2.5995,.495,0;3.0958,-2.1038,0;3.9625,-1.6051,0;1.3623,-3.1013,0;0,2.0104,0;3.0983,-.3718,0;3.96,-3.3371,0;1.7313,-1.0038,0;1.597,-1.2356,0;5.4613,-2.4733,0;4.4588,-4.2039,0;7.159,3.1186,0;5.8632,3.873,0;7.1601,1.6192,0;-1.3001,.2469,0;0,-.5,0;4.5586,3.1236,0;5.8566,.8678,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9947,-.8595,0;6.5606,-1.6088,0;5.6968,-.1076,0;2.2944,-3.7187,0;1.4276,-4.2174,0;2.1104,-4.4014,0;.7449,-4.0334,0;.2462,-3.1667,0;.0622,-3.8494,0;3.2169,1.4271,0;3.7157,.5604,0;5.0787,-1.5397,0;4.5799,-.6729,0;2.4784,-3.0359,0;1.9797,-2.1692,0;2.3502,.9284,0;3.3452,-2.5372,0;3.7132,-1.1717,0;1.1129,-2.6679,0;3.5983,-.3725,0;3.46,-3.3364,0;4.2081,-4.6365,0;
Duplicates	CHEMBL109596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109596.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109596.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109596.sdf