CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106101_p7 (6403)

Formula C₂₉H₃₉N₆O₆

MW 567.66

InChIKey DCKGMGBQOKQQDP-ATZZCSODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.45

logP 0.2751

PSA 189.78

MR 159.614

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.99813

PM7_Total_Energy_ev -6972.99228

PM7_Electronic_Energy_ev -73997.60822

PM7_Dipole_Debye 11.47385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.626

PM7_LUMO_Energy_ev -3.302

PM7_COSMO_Area_square_ang 532.9

PM7_COSMO_Volue_cubic_ang 704.3

PM7_Electron_Affinity_ev 3.302

PM7_Ionization_Energy_ev 11.626

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -7.464

PM7_Electronigativity_ev 7.464

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 6.692851513695339

OPENEYE_Name [(1~{S})-2-[[2-[[2-[(5~{S})-5-benzyl-3-[(1~{S})-1-carbamoyl-3-methyl-butyl]-4-oxo-imidazolidin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC2C(=O)N(CN2C(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)[NH3+])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)[NH3+])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)/p+1/fC29H39N6O6/h30,32-33H,31H2/q+1

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)/p+1/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,26,23,22,25,24,18,29,10,11,12,28,27,19,15,14,16,17,13,33,32,34,35,31,30,41,38,37,39,40,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-4.6566,-.9816,0;-4.5543,.0132,0;-3.8496,-1.5723,0;-3.6357,.4215,0;-2.931,-1.164,0;2.8197,8.7753,0;4.321,9.6451,0;2.3158,9.6451,0;3.817,10.5149,0;-2.8195,-.165,0;3.8198,8.7797,0;2.8119,10.5193,0;;.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;4.3211,7.9145,0;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;5.3237,6.184,0;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;2.3106,11.3845,0;-5.1135,-1.1847,0;-4.959,.3067,0;-3.9029,-2.0694,0;-3.5846,.9188,0;-2.5276,-1.4593,0;2.571,8.3415,0;4.821,9.6451,0;1.8158,9.6428,0;4.0677,10.9475,0;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;4.7537,8.1651,0;3.8885,7.6638,0;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;5.255,7.2999,0;3.3544,.1616,0;1.7786,-3.2023,0;.9173,-3.2919,0;5.7564,6.4346,0;4.8911,5.9333,0;2.6631,3.2959,0;4.3921,5.2986,0;1.8106,11.3837,0;5.5744,5.7513,0;

Duplicates CHEMBL106101_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p7.sdf

Formula	C₂₉H₃₉N₆O₆
MW	567.66
InChIKey	DCKGMGBQOKQQDP-ATZZCSODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.45
logP	0.2751
PSA	189.78
MR	159.614
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.99813
PM7_Total_Energy_ev	-6972.99228
PM7_Electronic_Energy_ev	-73997.60822
PM7_Dipole_Debye	11.47385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.626
PM7_LUMO_Energy_ev	-3.302
PM7_COSMO_Area_square_ang	532.9
PM7_COSMO_Volue_cubic_ang	704.3
PM7_Electron_Affinity_ev	3.302
PM7_Ionization_Energy_ev	11.626
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-7.464
PM7_Electronigativity_ev	7.464
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	6.692851513695339
OPENEYE_Name	[(1~{S})-2-[[2-[[2-[(5~{S})-5-benzyl-3-[(1~{S})-1-carbamoyl-3-methyl-butyl]-4-oxo-imidazolidin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC2C(=O)N(CN2C(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)[NH3+])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)[NH3+])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)/p+1/fC29H39N6O6/h30,32-33H,31H2/q+1
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)/p+1/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,26,23,22,25,24,18,29,10,11,12,28,27,19,15,14,16,17,13,33,32,34,35,31,30,41,38,37,39,40,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-4.6566,-.9816,0;-4.5543,.0132,0;-3.8496,-1.5723,0;-3.6357,.4215,0;-2.931,-1.164,0;2.8197,8.7753,0;4.321,9.6451,0;2.3158,9.6451,0;3.817,10.5149,0;-2.8195,-.165,0;3.8198,8.7797,0;2.8119,10.5193,0;;.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;4.3211,7.9145,0;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;5.3237,6.184,0;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;2.3106,11.3845,0;-5.1135,-1.1847,0;-4.959,.3067,0;-3.9029,-2.0694,0;-3.5846,.9188,0;-2.5276,-1.4593,0;2.571,8.3415,0;4.821,9.6451,0;1.8158,9.6428,0;4.0677,10.9475,0;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;4.7537,8.1651,0;3.8885,7.6638,0;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;5.255,7.2999,0;3.3544,.1616,0;1.7786,-3.2023,0;.9173,-3.2919,0;5.7564,6.4346,0;4.8911,5.9333,0;2.6631,3.2959,0;4.3921,5.2986,0;1.8106,11.3837,0;5.5744,5.7513,0;
Duplicates	CHEMBL106101_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106101_p7.sdf