CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106253_p0 (6573)

Formula C₂₉H₃₈N₆O₆

MW 566.66

InChIKey REJPFBIOPFMJLO-UFPRBIJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.21

logP 1.6922

PSA 182.96

MR 158.356

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.34013

PM7_Total_Energy_ev -6965.63002

PM7_Electronic_Energy_ev -76199.03972

PM7_Dipole_Debye 3.05646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 507.47

PM7_COSMO_Volue_cubic_ang 708.59

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.554195047118124

OPENEYE_Name (2~{S})-2-amino-~{N}-[2-[[2-[[(1~{S})-1-benzyl-2-[(5~{S})-5-isobutyl-4-oxo-imidazolidin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide

SMILES c1ccc(cc1)CC(C(=O)N2CNC(=O)C2CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)N

Canonical_SMILES O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)N)NCC(=O)N[C@H](C(=O)N1CNC(=O)[C@@H]1CC(C)C)Cc1ccccc1

InChI 1/C29H38N6O6/c1-18(2)12-24-28(40)33-17-35(24)29(41)23(14-19-6-4-3-5-7-19)34-26(38)16-31-25(37)15-32-27(39)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/f/h31-34H

InChI_3D 1S/C29H38N6O6/c1-18(2)12-24-28(40)33-17-35(24)29(41)23(14-19-6-4-3-5-7-19)34-26(38)16-31-25(37)15-32-27(39)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,26,23,22,24,25,18,29,10,11,12,28,27,19,15,16,17,13,14,32,33,34,30,35,31,41,38,39,40,36,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s13;;;s10;s11;s15;s16;s19;s14s22;s17s23;s20s21s26;s13s18;s14s18s19;s28;s15s25;s17s24;s16s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s32;s33;s34;s35;s41;/rC:4.8345,5.0544,0;4.8389,4.0544,0;3.9691,5.5556,0;3.9691,3.5505,0;3.0993,5.0517,0;-6.6462,9.957,0;-5.1449,10.8268,0;-7.1501,10.8267,0;-5.6489,11.6965,0;3.095,4.0466,0;-5.6462,9.9614,0;-6.654,11.7009,0;;.4992,2.5426,0;-2.1395,5.6366,0;-.1369,3.9077,0;-4.1422,7.3656,0;1.3131,.9519,0;-.3065,.9519,0;-2.5403,1.0534,0;-3.0479,-.2666,0;2.2297,3.5452,0;-5.1448,9.0962,0;-2.6409,6.5019,0;-.6382,4.7729,0;-1.2203,.5457,0;1.3644,3.0439,0;-4.6435,8.2309,0;-2.1341,.1396,0;1.0014,0,0;.5007,1.5426,0;-5.5088,7.7296,0;-1.1395,5.6382,0;-3.1422,7.3672,0;.8631,3.9092,0;-.5889,-.8082,0;-.3676,3.0413,0;-2.6382,4.7699,0;-.6356,3.0409,0;-4.6409,6.4988,0;-7.1553,12.5662,0;5.2671,5.3051,0;5.2727,3.8057,0;3.9691,6.0556,0;3.9714,3.0505,0;2.6667,5.3023,0;-6.8949,9.5232,0;-4.6449,10.8268,0;-7.6501,10.8245,0;-5.3983,12.1292,0;1.5635,1.3847,0;1.7695,.7478,0;-.5571,1.3846,0;-2.9972,.8503,0;-2.0834,1.2565,0;-2.7433,1.5103,0;-3.251,.1903,0;-2.8448,-.7235,0;-3.5048,-.4697,0;2.4804,3.1126,0;1.979,3.9779,0;-4.7122,9.3468,0;-5.5775,8.8455,0;-3.0735,6.2512,0;-2.2082,6.7526,0;-1.0708,4.5223,0;-.2056,5.0236,0;-1.4234,1.0026,0;-1.0172,.0888,0;1.6151,2.6113,0;-4.2109,8.4816,0;-1.931,-.3173,0;1.2948,-.4048,0;-5.508,7.2296,0;-5.9422,7.9789,0;-.8902,6.0716,0;-2.8928,7.8006,0;1.1124,4.3426,0;-7.6553,12.5654,0;

Duplicates CHEMBL106253_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p0.sdf

Formula	C₂₉H₃₈N₆O₆
MW	566.66
InChIKey	REJPFBIOPFMJLO-UFPRBIJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.21
logP	1.6922
PSA	182.96
MR	158.356
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.34013
PM7_Total_Energy_ev	-6965.63002
PM7_Electronic_Energy_ev	-76199.03972
PM7_Dipole_Debye	3.05646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	507.47
PM7_COSMO_Volue_cubic_ang	708.59
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.554195047118124
OPENEYE_Name	(2~{S})-2-amino-~{N}-[2-[[2-[[(1~{S})-1-benzyl-2-[(5~{S})-5-isobutyl-4-oxo-imidazolidin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CNC(=O)C2CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)N
Canonical_SMILES	O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)N)NCC(=O)N[C@H](C(=O)N1CNC(=O)[C@@H]1CC(C)C)Cc1ccccc1
InChI	1/C29H38N6O6/c1-18(2)12-24-28(40)33-17-35(24)29(41)23(14-19-6-4-3-5-7-19)34-26(38)16-31-25(37)15-32-27(39)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/f/h31-34H
InChI_3D	1S/C29H38N6O6/c1-18(2)12-24-28(40)33-17-35(24)29(41)23(14-19-6-4-3-5-7-19)34-26(38)16-31-25(37)15-32-27(39)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,26,23,22,24,25,18,29,10,11,12,28,27,19,15,16,17,13,14,32,33,34,30,35,31,41,38,39,40,36,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s13;;;s10;s11;s15;s16;s19;s14s22;s17s23;s20s21s26;s13s18;s14s18s19;s28;s15s25;s17s24;s16s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s32;s33;s34;s35;s41;/rC:4.8345,5.0544,0;4.8389,4.0544,0;3.9691,5.5556,0;3.9691,3.5505,0;3.0993,5.0517,0;-6.6462,9.957,0;-5.1449,10.8268,0;-7.1501,10.8267,0;-5.6489,11.6965,0;3.095,4.0466,0;-5.6462,9.9614,0;-6.654,11.7009,0;;.4992,2.5426,0;-2.1395,5.6366,0;-.1369,3.9077,0;-4.1422,7.3656,0;1.3131,.9519,0;-.3065,.9519,0;-2.5403,1.0534,0;-3.0479,-.2666,0;2.2297,3.5452,0;-5.1448,9.0962,0;-2.6409,6.5019,0;-.6382,4.7729,0;-1.2203,.5457,0;1.3644,3.0439,0;-4.6435,8.2309,0;-2.1341,.1396,0;1.0014,0,0;.5007,1.5426,0;-5.5088,7.7296,0;-1.1395,5.6382,0;-3.1422,7.3672,0;.8631,3.9092,0;-.5889,-.8082,0;-.3676,3.0413,0;-2.6382,4.7699,0;-.6356,3.0409,0;-4.6409,6.4988,0;-7.1553,12.5662,0;5.2671,5.3051,0;5.2727,3.8057,0;3.9691,6.0556,0;3.9714,3.0505,0;2.6667,5.3023,0;-6.8949,9.5232,0;-4.6449,10.8268,0;-7.6501,10.8245,0;-5.3983,12.1292,0;1.5635,1.3847,0;1.7695,.7478,0;-.5571,1.3846,0;-2.9972,.8503,0;-2.0834,1.2565,0;-2.7433,1.5103,0;-3.251,.1903,0;-2.8448,-.7235,0;-3.5048,-.4697,0;2.4804,3.1126,0;1.979,3.9779,0;-4.7122,9.3468,0;-5.5775,8.8455,0;-3.0735,6.2512,0;-2.2082,6.7526,0;-1.0708,4.5223,0;-.2056,5.0236,0;-1.4234,1.0026,0;-1.0172,.0888,0;1.6151,2.6113,0;-4.2109,8.4816,0;-1.931,-.3173,0;1.2948,-.4048,0;-5.508,7.2296,0;-5.9422,7.9789,0;-.8902,6.0716,0;-2.8928,7.8006,0;1.1124,4.3426,0;-7.6553,12.5654,0;
Duplicates	CHEMBL106253_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p0.sdf