CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106253_p7 (6574)

Formula C₂₉H₃₉N₆O₆

MW 567.66

InChIKey REJPFBIOPFMJLO-DODSCXHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.21

logP 0.2751

PSA 184.58

MR 159.614

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.73679

PM7_Total_Energy_ev -6972.49072

PM7_Electronic_Energy_ev -74694.50259

PM7_Dipole_Debye 29.05538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.159

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 521.58

PM7_COSMO_Volue_cubic_ang 705.51

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 11.159

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -7.478

PM7_Electronigativity_ev 7.478

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 7.595827764194512

OPENEYE_Name [(1~{S})-2-[[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]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CNC(=O)C2CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)[NH3+]

Canonical_SMILES O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])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)/p+1/fC29H39N6O6/h30-34H/q+1

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)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-3.8438,5.0412,0;-3.8452,4.0411,0;-2.98,5.545,0;-2.9739,3.5399,0;-2.1087,5.0437,0;7.3566,6.2492,0;8.2218,7.7531,0;8.2279,5.7479,0;9.0931,7.2518,0;-2.1012,4.0386,0;7.358,7.2492,0;9.1006,6.2467,0;;.4992,2.5426,0;3.1284,5.6447,0;1.1311,3.9096,0;5.1258,7.3798,0;1.3131,.9519,0;-.3065,.9519,0;-2.5403,1.0534,0;-3.0479,-.2666,0;-1.2344,3.54,0;6.4912,7.7479,0;3.6271,6.5115,0;1.6297,4.7764,0;-1.2203,.5457,0;-.3676,3.0413,0;5.6244,8.2466,0;-2.1341,.1396,0;1.0014,0,0;.5007,1.5426,0;4.7576,8.7453,0;2.1284,5.6432,0;4.1258,7.3783,0;.1311,3.9081,0;-.5889,-.8082,0;1.3644,3.0439,0;3.6297,4.7794,0;1.6324,3.0443,0;5.6271,6.5145,0;9.9674,5.748,0;-4.2772,5.2905,0;-4.2782,3.7911,0;-2.9814,6.045,0;-2.9746,3.0399,0;-1.6768,5.2957,0;6.9236,5.9992,0;8.2204,8.2531,0;8.2272,5.2479,0;9.525,7.5038,0;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;-1.4837,3.1066,0;-.9851,3.9733,0;6.7406,8.1813,0;6.2419,7.3145,0;4.0605,6.2621,0;3.1937,6.7608,0;2.0631,4.527,0;1.1963,5.0257,0;-1.4234,1.0026,0;-1.0172,.0888,0;-.617,2.6079,0;5.8738,8.68,0;-1.931,-.3173,0;1.2948,-.4048,0;5.007,9.1787,0;4.5083,8.3119,0;1.8777,6.0758,0;3.8751,7.8109,0;-.1196,4.3407,0;9.9682,5.248,0;4.3243,8.9946,0;

Duplicates CHEMBL106253_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p7.sdf

Formula	C₂₉H₃₉N₆O₆
MW	567.66
InChIKey	REJPFBIOPFMJLO-DODSCXHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.21
logP	0.2751
PSA	184.58
MR	159.614
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.73679
PM7_Total_Energy_ev	-6972.49072
PM7_Electronic_Energy_ev	-74694.50259
PM7_Dipole_Debye	29.05538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.159
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	521.58
PM7_COSMO_Volue_cubic_ang	705.51
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	11.159
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-7.478
PM7_Electronigativity_ev	7.478
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	7.595827764194512
OPENEYE_Name	[(1~{S})-2-[[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]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CNC(=O)C2CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)[NH3+]
Canonical_SMILES	O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])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)/p+1/fC29H39N6O6/h30-34H/q+1
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)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-3.8438,5.0412,0;-3.8452,4.0411,0;-2.98,5.545,0;-2.9739,3.5399,0;-2.1087,5.0437,0;7.3566,6.2492,0;8.2218,7.7531,0;8.2279,5.7479,0;9.0931,7.2518,0;-2.1012,4.0386,0;7.358,7.2492,0;9.1006,6.2467,0;;.4992,2.5426,0;3.1284,5.6447,0;1.1311,3.9096,0;5.1258,7.3798,0;1.3131,.9519,0;-.3065,.9519,0;-2.5403,1.0534,0;-3.0479,-.2666,0;-1.2344,3.54,0;6.4912,7.7479,0;3.6271,6.5115,0;1.6297,4.7764,0;-1.2203,.5457,0;-.3676,3.0413,0;5.6244,8.2466,0;-2.1341,.1396,0;1.0014,0,0;.5007,1.5426,0;4.7576,8.7453,0;2.1284,5.6432,0;4.1258,7.3783,0;.1311,3.9081,0;-.5889,-.8082,0;1.3644,3.0439,0;3.6297,4.7794,0;1.6324,3.0443,0;5.6271,6.5145,0;9.9674,5.748,0;-4.2772,5.2905,0;-4.2782,3.7911,0;-2.9814,6.045,0;-2.9746,3.0399,0;-1.6768,5.2957,0;6.9236,5.9992,0;8.2204,8.2531,0;8.2272,5.2479,0;9.525,7.5038,0;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;-1.4837,3.1066,0;-.9851,3.9733,0;6.7406,8.1813,0;6.2419,7.3145,0;4.0605,6.2621,0;3.1937,6.7608,0;2.0631,4.527,0;1.1963,5.0257,0;-1.4234,1.0026,0;-1.0172,.0888,0;-.617,2.6079,0;5.8738,8.68,0;-1.931,-.3173,0;1.2948,-.4048,0;5.007,9.1787,0;4.5083,8.3119,0;1.8777,6.0758,0;3.8751,7.8109,0;-.1196,4.3407,0;9.9682,5.248,0;4.3243,8.9946,0;
Duplicates	CHEMBL106253_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106253_p7.sdf