CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107125_p0 (7573)

Formula C₄₂H₅₂N₆O₆

MW 736.91

InChIKey ANUZDKWLVLGFCY-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.1

logP 5.9909

PSA 170.78

MR 206.634

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.2439

PM7_Total_Energy_ev -8750.56476

PM7_Electronic_Energy_ev -108301.32008

PM7_Dipole_Debye 3.5868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 710.04

PM7_COSMO_Volue_cubic_ang 933.01

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.5960362976406532

OPENEYE_Name 2-pyridylmethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccn4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccn1

InChI 1/C42H52N6O6/c1-28(2)35(39(50)45-26-32-20-12-7-13-21-32)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/f/h45-48H

InChI_3D 1S/C42H52N6O6/c1-28(2)35(39(50)45-26-32-20-12-7-13-21-32)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,3,2,4,5,8,9,6,7,10,11,12,13,16,17,14,15,18,19,32,34,33,35,39,40,20,22,21,23,41,36,38,37,42,24,26,25,27,43,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;;;;;;;;;s20;s21;s22;s23;s24;s25;s26;s28s29s36;s30s31s38;s32;s37s41;d19s23;s24s33;s25s36;s26s41;s27s38;s34s37;d24;d25;d26;d27;s42;s27s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s48;s53;/rC:.8281,-2.2293,0;13.955,-5.634,0;11.0705,.7457,0;1.3282,-1.3632,0;1.3231,-3.0982,0;13.46,-4.7651,0;13.4549,-6.5,0;11.0704,-.2543,0;10.2074,1.2508,0;;-.8675,.4975,0;2.3334,-1.3662,0;2.3283,-3.1012,0;12.4548,-4.7621,0;12.4497,-6.4971,0;10.1984,-.7543,0;9.3353,.7508,0;.8675,.4975,0;-.8675,1.5027,0;2.8385,-2.2352,0;11.9446,-5.6281,0;9.3265,-.2543,0;.8675,1.5027,0;9.4472,-4.7547,0;7.5856,-3.2492,0;4.7269,-.7407,0;3.2324,1.1297,0;7.4442,-5.7488,0;6.4472,-4.7458,0;4.7358,2.2592,0;5.7328,1.2563,0;4.5885,-2.2403,0;10.9446,-5.6251,0;8.459,-.7518,0;1.735,2.0001,0;8.4472,-4.7517,0;7.5885,-2.2492,0;4.7299,.2592,0;7.4472,-4.7488,0;4.7328,1.2592,0;5.5885,-2.2433,0;6.5885,-2.2462,0;0,2.0104,0;9.9446,-5.6222,0;8.4501,-3.7517,0;5.5915,-1.2433,0;3.7299,.2622,0;7.5915,-1.2492,0;9.9497,-3.8901,0;6.7181,-3.7466,0;3.8594,-1.2382,0;3.735,1.9942,0;6.5856,-3.2462,0;2.2324,1.1326,0;.3281,-2.2278,0;14.455,-5.6355,0;11.5042,.9945,0;1.0788,-.9298,0;1.0712,-3.5301,0;13.7119,-4.3331,0;13.7043,-6.9334,0;11.5031,-.5049,0;10.2096,1.7508,0;0,-.5,0;-1.3001,.2469,0;2.5834,-.9332,0;2.5757,-3.5357,0;12.2074,-4.3276,0;12.1997,-6.9301,0;10.1984,-1.2543,0;8.9038,1.0033,0;1.3001,.2469,0;-1.3012,1.7514,0;7.9442,-5.7503,0;6.9442,-5.7473,0;7.4427,-6.2488,0;6.4457,-5.2458,0;6.4486,-4.2458,0;5.9472,-4.7444,0;5.2358,2.2578,0;4.2358,2.2607,0;4.7372,2.7592,0;5.7313,.7563,0;6.2328,1.2548,0;5.7343,1.7563,0;4.59,-1.7403,0;4.587,-2.7403,0;10.9461,-5.1251,0;10.9431,-6.1251,0;8.7077,-1.1855,0;8.2102,-.318,0;1.4863,2.4339,0;2.1687,2.2489,0;8.4457,-5.2517,0;8.0885,-2.2507,0;5.2299,.2578,0;7.4486,-4.2488,0;4.2328,1.2607,0;5.587,-2.7433,0;6.59,-1.7462,0;9.6933,-6.0545,0;8.8839,-3.503,0;6.0252,-.9946,0;3.4786,-.1701,0;7.1592,-.9979,0;6.1518,-3.495,0;

Duplicates CHEMBL107125_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p0.sdf

Formula	C₄₂H₅₂N₆O₆
MW	736.91
InChIKey	ANUZDKWLVLGFCY-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.1
logP	5.9909
PSA	170.78
MR	206.634
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.2439
PM7_Total_Energy_ev	-8750.56476
PM7_Electronic_Energy_ev	-108301.32008
PM7_Dipole_Debye	3.5868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	710.04
PM7_COSMO_Volue_cubic_ang	933.01
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.5960362976406532
OPENEYE_Name	2-pyridylmethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccn4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccn1
InChI	1/C42H52N6O6/c1-28(2)35(39(50)45-26-32-20-12-7-13-21-32)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/f/h45-48H
InChI_3D	1S/C42H52N6O6/c1-28(2)35(39(50)45-26-32-20-12-7-13-21-32)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,3,2,4,5,8,9,6,7,10,11,12,13,16,17,14,15,18,19,32,34,33,35,39,40,20,22,21,23,41,36,38,37,42,24,26,25,27,43,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;;;;;;;;;s20;s21;s22;s23;s24;s25;s26;s28s29s36;s30s31s38;s32;s37s41;d19s23;s24s33;s25s36;s26s41;s27s38;s34s37;d24;d25;d26;d27;s42;s27s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s48;s53;/rC:.8281,-2.2293,0;13.955,-5.634,0;11.0705,.7457,0;1.3282,-1.3632,0;1.3231,-3.0982,0;13.46,-4.7651,0;13.4549,-6.5,0;11.0704,-.2543,0;10.2074,1.2508,0;;-.8675,.4975,0;2.3334,-1.3662,0;2.3283,-3.1012,0;12.4548,-4.7621,0;12.4497,-6.4971,0;10.1984,-.7543,0;9.3353,.7508,0;.8675,.4975,0;-.8675,1.5027,0;2.8385,-2.2352,0;11.9446,-5.6281,0;9.3265,-.2543,0;.8675,1.5027,0;9.4472,-4.7547,0;7.5856,-3.2492,0;4.7269,-.7407,0;3.2324,1.1297,0;7.4442,-5.7488,0;6.4472,-4.7458,0;4.7358,2.2592,0;5.7328,1.2563,0;4.5885,-2.2403,0;10.9446,-5.6251,0;8.459,-.7518,0;1.735,2.0001,0;8.4472,-4.7517,0;7.5885,-2.2492,0;4.7299,.2592,0;7.4472,-4.7488,0;4.7328,1.2592,0;5.5885,-2.2433,0;6.5885,-2.2462,0;0,2.0104,0;9.9446,-5.6222,0;8.4501,-3.7517,0;5.5915,-1.2433,0;3.7299,.2622,0;7.5915,-1.2492,0;9.9497,-3.8901,0;6.7181,-3.7466,0;3.8594,-1.2382,0;3.735,1.9942,0;6.5856,-3.2462,0;2.2324,1.1326,0;.3281,-2.2278,0;14.455,-5.6355,0;11.5042,.9945,0;1.0788,-.9298,0;1.0712,-3.5301,0;13.7119,-4.3331,0;13.7043,-6.9334,0;11.5031,-.5049,0;10.2096,1.7508,0;0,-.5,0;-1.3001,.2469,0;2.5834,-.9332,0;2.5757,-3.5357,0;12.2074,-4.3276,0;12.1997,-6.9301,0;10.1984,-1.2543,0;8.9038,1.0033,0;1.3001,.2469,0;-1.3012,1.7514,0;7.9442,-5.7503,0;6.9442,-5.7473,0;7.4427,-6.2488,0;6.4457,-5.2458,0;6.4486,-4.2458,0;5.9472,-4.7444,0;5.2358,2.2578,0;4.2358,2.2607,0;4.7372,2.7592,0;5.7313,.7563,0;6.2328,1.2548,0;5.7343,1.7563,0;4.59,-1.7403,0;4.587,-2.7403,0;10.9461,-5.1251,0;10.9431,-6.1251,0;8.7077,-1.1855,0;8.2102,-.318,0;1.4863,2.4339,0;2.1687,2.2489,0;8.4457,-5.2517,0;8.0885,-2.2507,0;5.2299,.2578,0;7.4486,-4.2488,0;4.2328,1.2607,0;5.587,-2.7433,0;6.59,-1.7462,0;9.6933,-6.0545,0;8.8839,-3.503,0;6.0252,-.9946,0;3.4786,-.1701,0;7.1592,-.9979,0;6.1518,-3.495,0;
Duplicates	CHEMBL107125_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p0.sdf