CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106101_p0 (6402)

Formula C₂₉H₃₈N₆O₆

MW 566.66

InChIKey DCKGMGBQOKQQDP-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 -226.88383

PM7_Total_Energy_ev -6965.45881

PM7_Electronic_Energy_ev -77040.50313

PM7_Dipole_Debye 2.86449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 483.72

PM7_COSMO_Volue_cubic_ang 707.44

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.5317527448397015

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

SMILES c1ccc(cc1)CC2C(=O)N(CN2C(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)N)C(C(=O)N)CC(C)C

Canonical_SMILES CC(C[C@H](N1CN([C@H](C1=O)Cc1ccccc1)C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C(=O)N)C

InChI 1/C29H38N6O6/c1-18(2)12-23(27(31)39)35-17-34(24(29(35)41)14-19-6-4-3-5-7-19)26(38)16-32-25(37)15-33-28(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,32,37)(H,33,40)/f/h32-33H,31H2

InChI_3D 1S/C29H38N6O6/c1-18(2)12-23(27(31)39)35-17-34(24(29(35)41)14-19-6-4-3-5-7-19)26(38)16-32-25(37)15-33-28(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,32,37)(H,33,40)/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,26,23,22,25,24,18,29,10,11,12,28,27,19,15,14,16,17,13,33,32,34,35,31,30,41,38,37,39,40,36/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;;;s10s19;s11;s14;s15;;s16s26;s17s23;s20s21s26;s13s18s27;s14s18s19;s16;s28;s15s24;s17s25;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;s32;s32;s33;s33;s34;s35;s41;/rC:-4.6566,-.9816,0;-4.5543,.0132,0;-3.8496,-1.5723,0;-3.6357,.4215,0;-2.931,-1.164,0;6.5485,9.0519,0;7.4183,7.5507,0;7.4183,9.5558,0;8.2881,8.0546,0;-2.8195,-.165,0;6.5529,8.0519,0;8.2925,9.0597,0;;.4992,2.5426,0;2.2282,4.5452,0;1.2187,-2.0038,0;3.9572,6.5479,0;1.3131,.9519,0;-.3065,.9519,0;4.2346,-1.0529,0;4.4575,.3436,0;-1.9057,.2411,0;5.6877,7.5505,0;1.3644,3.0439,0;3.0934,5.0466,0;2.8381,-.8301,0;2.0284,-1.417,0;4.8224,7.0492,0;3.6478,-.2432,0;1.0014,0,0;.5007,1.5426,0;1.3221,-2.9985,0;4.3211,7.9145,0;2.2297,3.5452,0;3.9587,5.5479,0;-.5889,-.8082,0;-.3676,3.0413,0;1.3614,5.0439,0;.3056,-1.596,0;3.0904,7.0466,0;9.1577,9.561,0;-5.1135,-1.1847,0;-4.959,.3067,0;-3.9029,-2.0694,0;-3.5846,.9188,0;-2.5276,-1.4593,0;6.1147,9.3006,0;7.4183,7.0507,0;7.416,10.0558,0;8.7207,7.804,0;1.5635,1.3847,0;1.7695,.7478,0;-.5571,1.3846,0;4.6395,-.7595,0;3.8298,-1.3464,0;4.5281,-1.4578,0;4.7509,-.0612,0;4.164,.7485,0;4.8623,.6371,0;-2.1087,.698,0;-1.7026,-.2158,0;5.9383,7.1179,0;5.437,7.9832,0;1.1138,3.4766,0;1.6151,2.6113,0;2.8428,5.4792,0;3.3441,4.6139,0;3.1315,-1.2349,0;2.5447,-.4253,0;2.3218,-1.8218,0;5.0731,6.6166,0;3.3544,.1616,0;1.7786,-3.2023,0;.9173,-3.2919,0;3.8211,7.9137,0;4.5704,8.3479,0;2.6631,3.2959,0;4.3921,5.2986,0;9.157,10.061,0;

Duplicates CHEMBL106101_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p0.sdf

Formula	C₂₉H₃₈N₆O₆
MW	566.66
InChIKey	DCKGMGBQOKQQDP-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	-226.88383
PM7_Total_Energy_ev	-6965.45881
PM7_Electronic_Energy_ev	-77040.50313
PM7_Dipole_Debye	2.86449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	483.72
PM7_COSMO_Volue_cubic_ang	707.44
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.5317527448397015
OPENEYE_Name	(2~{S})-2-[(4~{S})-3-[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]-4-benzyl-5-oxo-imidazolidin-1-yl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC2C(=O)N(CN2C(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)N)C(C(=O)N)CC(C)C
Canonical_SMILES	CC(C[C@H](N1CN([C@H](C1=O)Cc1ccccc1)C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C(=O)N)C
InChI	1/C29H38N6O6/c1-18(2)12-23(27(31)39)35-17-34(24(29(35)41)14-19-6-4-3-5-7-19)26(38)16-32-25(37)15-33-28(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,32,37)(H,33,40)/f/h32-33H,31H2
InChI_3D	1S/C29H38N6O6/c1-18(2)12-23(27(31)39)35-17-34(24(29(35)41)14-19-6-4-3-5-7-19)26(38)16-32-25(37)15-33-28(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,32,37)(H,33,40)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,26,23,22,25,24,18,29,10,11,12,28,27,19,15,14,16,17,13,33,32,34,35,31,30,41,38,37,39,40,36/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;;;s10s19;s11;s14;s15;;s16s26;s17s23;s20s21s26;s13s18s27;s14s18s19;s16;s28;s15s24;s17s25;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;s32;s32;s33;s33;s34;s35;s41;/rC:-4.6566,-.9816,0;-4.5543,.0132,0;-3.8496,-1.5723,0;-3.6357,.4215,0;-2.931,-1.164,0;6.5485,9.0519,0;7.4183,7.5507,0;7.4183,9.5558,0;8.2881,8.0546,0;-2.8195,-.165,0;6.5529,8.0519,0;8.2925,9.0597,0;;.4992,2.5426,0;2.2282,4.5452,0;1.2187,-2.0038,0;3.9572,6.5479,0;1.3131,.9519,0;-.3065,.9519,0;4.2346,-1.0529,0;4.4575,.3436,0;-1.9057,.2411,0;5.6877,7.5505,0;1.3644,3.0439,0;3.0934,5.0466,0;2.8381,-.8301,0;2.0284,-1.417,0;4.8224,7.0492,0;3.6478,-.2432,0;1.0014,0,0;.5007,1.5426,0;1.3221,-2.9985,0;4.3211,7.9145,0;2.2297,3.5452,0;3.9587,5.5479,0;-.5889,-.8082,0;-.3676,3.0413,0;1.3614,5.0439,0;.3056,-1.596,0;3.0904,7.0466,0;9.1577,9.561,0;-5.1135,-1.1847,0;-4.959,.3067,0;-3.9029,-2.0694,0;-3.5846,.9188,0;-2.5276,-1.4593,0;6.1147,9.3006,0;7.4183,7.0507,0;7.416,10.0558,0;8.7207,7.804,0;1.5635,1.3847,0;1.7695,.7478,0;-.5571,1.3846,0;4.6395,-.7595,0;3.8298,-1.3464,0;4.5281,-1.4578,0;4.7509,-.0612,0;4.164,.7485,0;4.8623,.6371,0;-2.1087,.698,0;-1.7026,-.2158,0;5.9383,7.1179,0;5.437,7.9832,0;1.1138,3.4766,0;1.6151,2.6113,0;2.8428,5.4792,0;3.3441,4.6139,0;3.1315,-1.2349,0;2.5447,-.4253,0;2.3218,-1.8218,0;5.0731,6.6166,0;3.3544,.1616,0;1.7786,-3.2023,0;.9173,-3.2919,0;3.8211,7.9137,0;4.5704,8.3479,0;2.6631,3.2959,0;4.3921,5.2986,0;9.157,10.061,0;
Duplicates	CHEMBL106101_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p0.sdf