CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106722 (7122)

Formula C₄₄H₅₆N₈O₉

MW 840.97

InChIKey ZTESUZUASFFSGQ-XISRAASHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 61

Number_Rings 4

Number_Bonds 120

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 17

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 2.98

logP 6.0978

PSA 254.15

MR 228.943

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.07551

PM7_Total_Energy_ev -10310.53231

PM7_Electronic_Energy_ev -134482.97274

PM7_Dipole_Debye 8.58378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 748.66

PM7_COSMO_Volue_cubic_ang 1041.66

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 2.321918217153052

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2~{S})-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-(isobutoxycarbonylamino)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)N)N(C(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)Nc2ccccc2C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)OCC(C)C)C

Canonical_SMILES CC(COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)CC(=O)O)CCCCNC(=O)Nc1ccccc1C)Cc1c[nH]c2c1cccc2)C

InChI 1/C44H56N8O9/c1-27(2)26-61-44(60)51-35(23-30-25-47-33-19-11-9-17-31(30)33)41(57)48-34(20-12-13-21-46-43(59)50-32-18-10-8-14-28(32)3)40(56)49-36(24-38(53)54)42(58)52(4)37(39(45)55)22-29-15-6-5-7-16-29/h5-11,14-19,25,27,34-37,47H,12-13,20-24,26H2,1-4H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/f/h46,48-51,53H,45H2

InChI_3D 1S/C44H56N8O9/c1-27(2)26-61-44(60)51-35(23-30-25-47-33-19-11-9-17-31(30)33)41(57)48-34(20-12-13-21-46-43(59)50-32-18-10-8-14-28(32)3)40(56)49-36(24-38(53)54)42(58)52(4)37(39(45)55)22-29-15-6-5-7-16-29/h5-11,14-19,25,27,34-37,47H,12-13,20-24,26H2,1-4H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/t34-,35-,36-,37-/m0/s1

AuxInfo 1/1/N:29,30,28,31,1,3,4,5,2,7,6,35,36,11,9,10,8,13,12,37,38,32,33,34,14,39,44,17,16,18,15,20,19,42,41,43,40,25,21,23,22,24,26,27,46,50,45,48,49,47,51,52,57,60,53,55,54,56,58,59,61/E:(1,2)(6,7)(15,16)(53,54)/F:29,30,28,31,1,3,4,5,2,7,6,35,36,11,9,10,8,13,12,37,38,32,33,34,14,39,44,17,16,18,15,20,19,42,41,43,40,25,21,23,22,24,26,27,46,50,45,48,49,47,51,52,60,57,53,55,54,56,58,59,61/E:(1,2)(6,7)(15,16)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;;;;s17;;;;s16;s18;s25;;s35;s35;s36;;s21s32;s22s33;s23s37;s24s34;s29s30s39;s14s19;s21;s20s26;s22s42;s23s43;s26s38;s27s41;s24s31s40;d21;d22;d23;d24;d25;d26;d27;s25;s27s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s46;s47;s48;s49;s50;s51;s60;/rC:-.2557,-10.2189,0;;-1.2345,-10.0138,0;.4156,-9.4777,0;5.5024,-9.7886,0;0,1.0058,0;5.1907,-8.8384,0;.868,-.4978,0;-1.5451,-9.0578,0;.105,-8.5217,0;6.48,-9.9994,0;.868,1.5138,0;5.8634,-8.0914,0;3.2858,.5023,0;1.736,-.0012,0;-.8769,-8.3069,0;7.1527,-9.2524,0;2.6938,-.3125,0;1.736,1.0058,0;6.8477,-8.2946,0;-2.4459,-6.7137,0;3.6207,-3.1657,0;2.3094,-5.1689,0;-.3358,-5.1176,0;-.0027,-2.9065,0;7.7098,-6.0431,0;4.4708,-.9275,0;8.1302,-9.4632,0;6.8159,1.1297,0;6.0457,2.3158,0;.1993,-6.7649,0;-1.1859,-7.3558,0;3.0028,-1.2636,0;.3063,-3.8576,0;5.1627,-4.242,0;6.1137,-3.933,0;4.2116,-4.5509,0;6.4227,-4.8841,0;5.6298,.3596,0;-1.4948,-6.4048,0;3.3117,-2.2146,0;3.2605,-4.8599,0;.6153,-4.8087,0;5.8378,1.3377,0;2.6938,1.3169,0;-3.189,-6.0446,0;8.0188,-6.9942,0;2.9515,-3.9088,0;1.5663,-4.4997,0;6.7317,-5.8351,0;4.2628,-1.9057,0;-.5438,-6.0958,0;-2.6539,-7.6919,0;4.5988,-3.3737,0;2.1015,-6.147,0;-1.0789,-4.4485,0;.6665,-2.1634,0;8.379,-5.3,0;3.7277,-.2584,0;-.9808,-2.6986,0;5.4218,-.6186,0;-.1013,-10.6945,0;-.4327,-.2506,0;-1.5686,-10.3858,0;.9045,-9.5824,0;5.1679,-10.1601,0;-.4337,1.2545,0;4.7015,-8.7351,0;.8677,-.9978,0;-2.0345,-8.9553,0;.4407,-8.1512,0;6.6338,-10.4751,0;.868,2.0138,0;5.7075,-7.6163,0;3.7858,.5023,0;8.2356,-8.9745,0;8.0247,-9.952,0;8.6189,-9.5687,0;6.9199,1.6188,0;6.7119,.6407,0;7.305,1.0258,0;6.5348,2.2119,0;5.5567,2.4198,0;6.1497,2.8049,0;.5339,-6.3934,0;-.1352,-7.1365,0;.5709,-7.0995,0;-1.6614,-7.5103,0;-.7103,-7.2013,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.7818,-3.7031,0;-.1692,-4.0121,0;5.3171,-4.7175,0;5.0082,-3.7664,0;6.5893,-3.7785,0;5.9592,-3.4575,0;4.3661,-5.0265,0;4.0571,-4.0754,0;6.8982,-4.7296,0;5.9472,-5.0385,0;5.1407,.4636,0;6.1189,.2556,0;-1.6493,-5.9292,0;2.8362,-2.3691,0;3.415,-5.3354,0;.7697,-5.2842,0;5.3487,1.4417,0;2.8483,1.7924,0;-3.085,-5.5555,0;-3.6646,-6.199,0;8.5078,-7.0981,0;2.4625,-3.8048,0;1.6703,-4.0106,0;6.3971,-6.2067,0;4.6344,-2.2403,0;-1.1353,-2.223,0;

Duplicates CHEMBL106722

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106722.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106722.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106722.sdf

Formula	C₄₄H₅₆N₈O₉
MW	840.97
InChIKey	ZTESUZUASFFSGQ-XISRAASHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	61
Number_Rings	4
Number_Bonds	120
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	17
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	2.98
logP	6.0978
PSA	254.15
MR	228.943
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.07551
PM7_Total_Energy_ev	-10310.53231
PM7_Electronic_Energy_ev	-134482.97274
PM7_Dipole_Debye	8.58378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	748.66
PM7_COSMO_Volue_cubic_ang	1041.66
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	2.321918217153052
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2~{S})-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-(isobutoxycarbonylamino)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N)N(C(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)Nc2ccccc2C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)OCC(C)C)C
Canonical_SMILES	CC(COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)CC(=O)O)CCCCNC(=O)Nc1ccccc1C)Cc1c[nH]c2c1cccc2)C
InChI	1/C44H56N8O9/c1-27(2)26-61-44(60)51-35(23-30-25-47-33-19-11-9-17-31(30)33)41(57)48-34(20-12-13-21-46-43(59)50-32-18-10-8-14-28(32)3)40(56)49-36(24-38(53)54)42(58)52(4)37(39(45)55)22-29-15-6-5-7-16-29/h5-11,14-19,25,27,34-37,47H,12-13,20-24,26H2,1-4H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/f/h46,48-51,53H,45H2
InChI_3D	1S/C44H56N8O9/c1-27(2)26-61-44(60)51-35(23-30-25-47-33-19-11-9-17-31(30)33)41(57)48-34(20-12-13-21-46-43(59)50-32-18-10-8-14-28(32)3)40(56)49-36(24-38(53)54)42(58)52(4)37(39(45)55)22-29-15-6-5-7-16-29/h5-11,14-19,25,27,34-37,47H,12-13,20-24,26H2,1-4H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/t34-,35-,36-,37-/m0/s1
AuxInfo	1/1/N:29,30,28,31,1,3,4,5,2,7,6,35,36,11,9,10,8,13,12,37,38,32,33,34,14,39,44,17,16,18,15,20,19,42,41,43,40,25,21,23,22,24,26,27,46,50,45,48,49,47,51,52,57,60,53,55,54,56,58,59,61/E:(1,2)(6,7)(15,16)(53,54)/F:29,30,28,31,1,3,4,5,2,7,6,35,36,11,9,10,8,13,12,37,38,32,33,34,14,39,44,17,16,18,15,20,19,42,41,43,40,25,21,23,22,24,26,27,46,50,45,48,49,47,51,52,60,57,53,55,54,56,58,59,61/E:(1,2)(6,7)(15,16)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;;;;s17;;;;s16;s18;s25;;s35;s35;s36;;s21s32;s22s33;s23s37;s24s34;s29s30s39;s14s19;s21;s20s26;s22s42;s23s43;s26s38;s27s41;s24s31s40;d21;d22;d23;d24;d25;d26;d27;s25;s27s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s46;s47;s48;s49;s50;s51;s60;/rC:-.2557,-10.2189,0;;-1.2345,-10.0138,0;.4156,-9.4777,0;5.5024,-9.7886,0;0,1.0058,0;5.1907,-8.8384,0;.868,-.4978,0;-1.5451,-9.0578,0;.105,-8.5217,0;6.48,-9.9994,0;.868,1.5138,0;5.8634,-8.0914,0;3.2858,.5023,0;1.736,-.0012,0;-.8769,-8.3069,0;7.1527,-9.2524,0;2.6938,-.3125,0;1.736,1.0058,0;6.8477,-8.2946,0;-2.4459,-6.7137,0;3.6207,-3.1657,0;2.3094,-5.1689,0;-.3358,-5.1176,0;-.0027,-2.9065,0;7.7098,-6.0431,0;4.4708,-.9275,0;8.1302,-9.4632,0;6.8159,1.1297,0;6.0457,2.3158,0;.1993,-6.7649,0;-1.1859,-7.3558,0;3.0028,-1.2636,0;.3063,-3.8576,0;5.1627,-4.242,0;6.1137,-3.933,0;4.2116,-4.5509,0;6.4227,-4.8841,0;5.6298,.3596,0;-1.4948,-6.4048,0;3.3117,-2.2146,0;3.2605,-4.8599,0;.6153,-4.8087,0;5.8378,1.3377,0;2.6938,1.3169,0;-3.189,-6.0446,0;8.0188,-6.9942,0;2.9515,-3.9088,0;1.5663,-4.4997,0;6.7317,-5.8351,0;4.2628,-1.9057,0;-.5438,-6.0958,0;-2.6539,-7.6919,0;4.5988,-3.3737,0;2.1015,-6.147,0;-1.0789,-4.4485,0;.6665,-2.1634,0;8.379,-5.3,0;3.7277,-.2584,0;-.9808,-2.6986,0;5.4218,-.6186,0;-.1013,-10.6945,0;-.4327,-.2506,0;-1.5686,-10.3858,0;.9045,-9.5824,0;5.1679,-10.1601,0;-.4337,1.2545,0;4.7015,-8.7351,0;.8677,-.9978,0;-2.0345,-8.9553,0;.4407,-8.1512,0;6.6338,-10.4751,0;.868,2.0138,0;5.7075,-7.6163,0;3.7858,.5023,0;8.2356,-8.9745,0;8.0247,-9.952,0;8.6189,-9.5687,0;6.9199,1.6188,0;6.7119,.6407,0;7.305,1.0258,0;6.5348,2.2119,0;5.5567,2.4198,0;6.1497,2.8049,0;.5339,-6.3934,0;-.1352,-7.1365,0;.5709,-7.0995,0;-1.6614,-7.5103,0;-.7103,-7.2013,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.7818,-3.7031,0;-.1692,-4.0121,0;5.3171,-4.7175,0;5.0082,-3.7664,0;6.5893,-3.7785,0;5.9592,-3.4575,0;4.3661,-5.0265,0;4.0571,-4.0754,0;6.8982,-4.7296,0;5.9472,-5.0385,0;5.1407,.4636,0;6.1189,.2556,0;-1.6493,-5.9292,0;2.8362,-2.3691,0;3.415,-5.3354,0;.7697,-5.2842,0;5.3487,1.4417,0;2.8483,1.7924,0;-3.085,-5.5555,0;-3.6646,-6.199,0;8.5078,-7.0981,0;2.4625,-3.8048,0;1.6703,-4.0106,0;6.3971,-6.2067,0;4.6344,-2.2403,0;-1.1353,-2.223,0;
Duplicates	CHEMBL106722
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106722.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106722.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106722.sdf