CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106880_p0 (7303)

Formula C₂₉H₃₈N₆O₆

MW 566.66

InChIKey HOQWNXUMXBJTHL-RBZXKLCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.45

logP 1.6922

PSA 188.16

MR 158.356

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.44881

PM7_Total_Energy_ev -6965.57667

PM7_Electronic_Energy_ev -75394.63694

PM7_Dipole_Debye 3.65664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 514.3

PM7_COSMO_Volue_cubic_ang 702.94

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.4236253984830163

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[3-[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]-5-oxo-imidazolidin-1-yl]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)N2C(=O)CN(C2)C(=O)CNC(=O)C(Cc3ccc(cc3)O)N

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)NCC(=O)N1CC(=O)N(C1)[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)N

InChI 1/C29H38N6O6/c1-18(2)12-23(27(31)39)33-29(41)24(14-19-6-4-3-5-7-19)35-17-34(16-26(35)38)25(37)15-32-28(40)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H2,31,39)(H,32,40)(H,33,41)/f/h32-33H,31H2

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

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,25,23,22,24,18,19,29,10,11,12,28,27,26,14,13,16,17,15,33,32,34,35,31,30,41,37,36,39,40,38/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;s14;;s15s22;s16s25;s17s23;s20s21s25;s13s19s26;s14s18s19;s16;s28;s17s24;s15s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s32;s33;s33;s34;s35;s41;/rC:-2.2662,-3.6034,0;-2.3725,-2.609,0;-1.3543,-4.0138,0;-1.5586,-2.0191,0;-.5404,-3.4239,0;4.8195,7.0492,0;5.6893,5.548,0;5.6893,7.5532,0;6.5591,6.0519,0;-.6384,-2.4236,0;4.8239,6.0492,0;6.5635,7.0571,0;;.4992,2.5426,0;2.1751,-1.6194,0;3.9853,.3102,0;2.2282,4.5452,0;-.3065,.9519,0;1.3131,.9519,0;4.9959,-2.3315,0;6.3168,-1.8262,0;.7786,-1.3965,0;3.9587,5.5479,0;1.3644,3.0439,0;4.4906,-1.0107,0;1.5883,-.8097,0;3.5775,-.6029,0;3.0934,5.0466,0;5.4037,-1.4185,0;1.0014,0,0;.5007,1.5426,0;3.3985,1.1199,0;2.5921,5.9118,0;2.2297,3.5452,0;3.1698,-1.516,0;-.5889,-.8082,0;-.3676,3.0413,0;1.7673,-2.5325,0;4.98,.4136,0;1.3614,5.0439,0;7.4287,7.5584,0;-2.671,-3.8968,0;-2.8293,-2.4058,0;-1.3033,-4.5112,0;-1.6117,-1.5219,0;-.0844,-3.6291,0;4.3858,7.2979,0;5.6893,5.048,0;5.687,8.0532,0;6.9917,5.8013,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;4.5394,-2.1277,0;5.4525,-2.5354,0;4.792,-2.7881,0;6.1129,-2.2828,0;6.5207,-1.3697,0;6.7733,-2.0301,0;.4851,-.9917,0;1.072,-1.8014,0;4.2093,5.1153,0;3.708,5.9805,0;1.1138,3.4766,0;1.6151,2.6113,0;4.2867,-1.4672,0;4.6945,-.5541,0;1.9931,-.5163,0;3.121,-.399,0;3.3441,4.6139,0;5.6076,-.9619,0;2.9011,1.0682,0;3.6024,1.5764,0;2.0921,5.9111,0;2.8414,6.3452,0;2.6631,3.2959,0;3.4632,-1.9208,0;7.428,8.0584,0;

Duplicates CHEMBL106880_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106880_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106880_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106880_p0.sdf

Formula	C₂₉H₃₈N₆O₆
MW	566.66
InChIKey	HOQWNXUMXBJTHL-RBZXKLCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.45
logP	1.6922
PSA	188.16
MR	158.356
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.44881
PM7_Total_Energy_ev	-6965.57667
PM7_Electronic_Energy_ev	-75394.63694
PM7_Dipole_Debye	3.65664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	514.3
PM7_COSMO_Volue_cubic_ang	702.94
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.4236253984830163
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[3-[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]-5-oxo-imidazolidin-1-yl]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)N2C(=O)CN(C2)C(=O)CNC(=O)C(Cc3ccc(cc3)O)N
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)NCC(=O)N1CC(=O)N(C1)[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)N
InChI	1/C29H38N6O6/c1-18(2)12-23(27(31)39)33-29(41)24(14-19-6-4-3-5-7-19)35-17-34(16-26(35)38)25(37)15-32-28(40)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H2,31,39)(H,32,40)(H,33,41)/f/h32-33H,31H2
InChI_3D	1S/C29H38N6O6/c1-18(2)12-23(27(31)39)33-29(41)24(14-19-6-4-3-5-7-19)35-17-34(16-26(35)38)25(37)15-32-28(40)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H2,31,39)(H,32,40)(H,33,41)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,25,23,22,24,18,19,29,10,11,12,28,27,26,14,13,16,17,15,33,32,34,35,31,30,41,37,36,39,40,38/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;s14;;s15s22;s16s25;s17s23;s20s21s25;s13s19s26;s14s18s19;s16;s28;s17s24;s15s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s32;s33;s33;s34;s35;s41;/rC:-2.2662,-3.6034,0;-2.3725,-2.609,0;-1.3543,-4.0138,0;-1.5586,-2.0191,0;-.5404,-3.4239,0;4.8195,7.0492,0;5.6893,5.548,0;5.6893,7.5532,0;6.5591,6.0519,0;-.6384,-2.4236,0;4.8239,6.0492,0;6.5635,7.0571,0;;.4992,2.5426,0;2.1751,-1.6194,0;3.9853,.3102,0;2.2282,4.5452,0;-.3065,.9519,0;1.3131,.9519,0;4.9959,-2.3315,0;6.3168,-1.8262,0;.7786,-1.3965,0;3.9587,5.5479,0;1.3644,3.0439,0;4.4906,-1.0107,0;1.5883,-.8097,0;3.5775,-.6029,0;3.0934,5.0466,0;5.4037,-1.4185,0;1.0014,0,0;.5007,1.5426,0;3.3985,1.1199,0;2.5921,5.9118,0;2.2297,3.5452,0;3.1698,-1.516,0;-.5889,-.8082,0;-.3676,3.0413,0;1.7673,-2.5325,0;4.98,.4136,0;1.3614,5.0439,0;7.4287,7.5584,0;-2.671,-3.8968,0;-2.8293,-2.4058,0;-1.3033,-4.5112,0;-1.6117,-1.5219,0;-.0844,-3.6291,0;4.3858,7.2979,0;5.6893,5.048,0;5.687,8.0532,0;6.9917,5.8013,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;4.5394,-2.1277,0;5.4525,-2.5354,0;4.792,-2.7881,0;6.1129,-2.2828,0;6.5207,-1.3697,0;6.7733,-2.0301,0;.4851,-.9917,0;1.072,-1.8014,0;4.2093,5.1153,0;3.708,5.9805,0;1.1138,3.4766,0;1.6151,2.6113,0;4.2867,-1.4672,0;4.6945,-.5541,0;1.9931,-.5163,0;3.121,-.399,0;3.3441,4.6139,0;5.6076,-.9619,0;2.9011,1.0682,0;3.6024,1.5764,0;2.0921,5.9111,0;2.8414,6.3452,0;2.6631,3.2959,0;3.4632,-1.9208,0;7.428,8.0584,0;
Duplicates	CHEMBL106880_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106880_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106880_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106880_p0.sdf