CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109699_p0 (10438)

Formula C₄₂H₆₄N₆O₈

MW 781

InChIKey YYSVJBQFZVALJK-FERJRKOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 123

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1

logP 2.3288

PSA 181.8

MR 221.192

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.76519

PM7_Total_Energy_ev -9503.93566

PM7_Electronic_Energy_ev -122601.13434

PM7_Dipole_Debye 3.04569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 732.7

PM7_COSMO_Volue_cubic_ang 1006.45

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.2286430779421504

OPENEYE_Name (2~{R})-~{N}-[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-(3-morpholinopropanoylamino)butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-(3-morpholinopropanoylamino)butanamide

SMILES c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CCN3CCOCC3)O)O)NC(=O)C(C(C)C)NC(=O)CCN4CCOCC4

Canonical_SMILES O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)CCN1CCOCC1)O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)CCN1CCOCC1

InChI 1/C42H64N6O8/c1-29(2)37(45-35(49)15-17-47-19-23-55-24-20-47)41(53)43-33(27-31-11-7-5-8-12-31)39(51)40(52)34(28-32-13-9-6-10-14-32)44-42(54)38(30(3)4)46-36(50)16-18-48-21-25-56-26-22-48/h5-14,29-30,33-34,37-40,51-52H,15-28H2,1-4H3,(H,43,53)(H,44,54)(H,45,49)(H,46,50)/f/h43-46H

InChI_3D 1S/C42H64N6O8/c1-29(2)37(45-35(49)15-17-47-19-23-55-24-20-47)41(53)43-33(27-31-11-7-5-8-12-31)39(51)40(52)34(28-32-13-9-6-10-14-32)44-42(54)38(30(3)4)46-36(50)16-18-48-21-25-56-26-22-48/h5-14,29-30,33-34,37-40,51-52H,15-28H2,1-4H3,(H,43,53)(H,44,54)(H,45,49)(H,46,50)/t33-,34-,37-,38+,39+,40-/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,31,32,33,34,17,18,19,20,21,22,23,24,29,30,37,38,11,12,39,40,13,14,35,36,41,42,15,16,47,48,45,46,43,44,49,50,55,56,51,52,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s17;s18;s19;s20;;;;;s11;s12;s13;s14;s31;s32;s15;s16;s25s26s35;s27s28s36;s29;s30;s39;s40s41;s17s18s33;s19s20s34;s13s35;s14s36;s15s39;s16s40;d13;d14;d15;d16;s21s22;s23s24;s41;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s55;s56;/rC:-4.4716,-8.7348,0;4.6241,-6.9474,0;-3.607,-9.2373,0;-4.4745,-7.7347,0;4.627,-7.9475,0;3.7595,-6.4449,0;-2.7365,-8.7347,0;-3.604,-7.2321,0;3.7565,-8.4501,0;2.889,-6.9475,0;-2.7306,-7.7296,0;2.883,-7.9526,0;.8675,-3.4975,0;.1355,-13.4257,0;-.9985,-4.9975,0;.5015,-11.0597,0;;1.735,0,0;-2.4597,-15.9257,0;-3.3272,-14.4232,0;0,1.0052,0;1.735,1.0052,0;-3.3302,-16.4283,0;-4.1977,-14.9258,0;1.0015,-5.9975,0;2.0015,-4.9975,0;2.3675,-12.2917,0;2.0015,-13.6578,0;-1.8645,-7.2296,0;1.3675,-8.8276,0;.8675,-2.4975,0;-.7306,-13.9257,0;.8675,-1.4975,0;-1.5966,-14.4257,0;.0015,-4.9975,0;1.0015,-11.9257,0;1.0015,-4.9975,0;1.5015,-12.7917,0;-.9985,-6.7296,0;.5015,-9.3276,0;-.4985,-7.5956,0;.0015,-8.4616,0;.8675,-.4975,0;-2.4626,-14.9257,0;.0015,-3.9975,0;.1355,-12.4257,0;-1.4985,-5.8635,0;1.0015,-10.1937,0;1.7335,-3.9975,0;1.0015,-13.9257,0;-1.4985,-4.1315,0;-.4985,-11.0597,0;.8675,1.5129,0;-4.2037,-15.9309,0;.3675,-7.0956,0;-.8645,-8.9616,0;-4.9046,-8.9848,0;5.0571,-6.6974,0;-3.6078,-9.7373,0;-4.9079,-7.4854,0;5.0604,-8.1968,0;3.7602,-5.9449,0;-2.3042,-8.986,0;-3.6055,-6.7321,0;3.758,-8.95,0;2.4567,-6.6962,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-1.9675,-15.838,0;-2.2882,-16.3954,0;-3.6482,-14.0398,0;-3.0051,-14.0408,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.0081,-16.8107,0;-3.6501,-16.8126,0;-4.6905,-15.0107,0;-4.3678,-14.4556,0;.5015,-5.9975,0;1.5015,-5.9975,0;1.0015,-6.4975,0;2.0015,-5.4975,0;2.0015,-4.4975,0;2.5015,-4.9975,0;2.1175,-11.8587,0;2.6175,-12.7247,0;2.8005,-12.0417,0;2.4345,-13.4078,0;1.5685,-13.9078,0;2.2515,-14.0908,0;-1.6145,-7.6626,0;-2.1145,-6.7965,0;1.6175,-9.2606,0;1.1175,-8.3946,0;1.3675,-2.4975,0;.3675,-2.4975,0;-.4806,-14.3587,0;-.9806,-13.4927,0;.3675,-1.4975,0;1.3675,-1.4975,0;-1.3466,-14.8587,0;-1.8466,-13.9927,0;.0015,-5.4975,0;1.4345,-11.6757,0;1.0015,-4.4975,0;1.0685,-13.0417,0;-.5655,-6.4796,0;.0685,-9.5776,0;-.9315,-7.8456,0;.4345,-8.2116,0;-.4315,-3.7475,0;-.2976,-12.1757,0;-1.9985,-5.8635,0;1.5015,-10.1937,0;.8005,-7.3456,0;-.8645,-9.4616,0;

Duplicates CHEMBL109699_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p0.sdf

Formula	C₄₂H₆₄N₆O₈
MW	781
InChIKey	YYSVJBQFZVALJK-FERJRKOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	123
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1
logP	2.3288
PSA	181.8
MR	221.192
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.76519
PM7_Total_Energy_ev	-9503.93566
PM7_Electronic_Energy_ev	-122601.13434
PM7_Dipole_Debye	3.04569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	732.7
PM7_COSMO_Volue_cubic_ang	1006.45
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.2286430779421504
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},2~{S},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-(3-morpholinopropanoylamino)butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-(3-morpholinopropanoylamino)butanamide
SMILES	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CCN3CCOCC3)O)O)NC(=O)C(C(C)C)NC(=O)CCN4CCOCC4
Canonical_SMILES	O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)CCN1CCOCC1)O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)CCN1CCOCC1
InChI	1/C42H64N6O8/c1-29(2)37(45-35(49)15-17-47-19-23-55-24-20-47)41(53)43-33(27-31-11-7-5-8-12-31)39(51)40(52)34(28-32-13-9-6-10-14-32)44-42(54)38(30(3)4)46-36(50)16-18-48-21-25-56-26-22-48/h5-14,29-30,33-34,37-40,51-52H,15-28H2,1-4H3,(H,43,53)(H,44,54)(H,45,49)(H,46,50)/f/h43-46H
InChI_3D	1S/C42H64N6O8/c1-29(2)37(45-35(49)15-17-47-19-23-55-24-20-47)41(53)43-33(27-31-11-7-5-8-12-31)39(51)40(52)34(28-32-13-9-6-10-14-32)44-42(54)38(30(3)4)46-36(50)16-18-48-21-25-56-26-22-48/h5-14,29-30,33-34,37-40,51-52H,15-28H2,1-4H3,(H,43,53)(H,44,54)(H,45,49)(H,46,50)/t33-,34-,37-,38+,39+,40-/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,31,32,33,34,17,18,19,20,21,22,23,24,29,30,37,38,11,12,39,40,13,14,35,36,41,42,15,16,47,48,45,46,43,44,49,50,55,56,51,52,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s17;s18;s19;s20;;;;;s11;s12;s13;s14;s31;s32;s15;s16;s25s26s35;s27s28s36;s29;s30;s39;s40s41;s17s18s33;s19s20s34;s13s35;s14s36;s15s39;s16s40;d13;d14;d15;d16;s21s22;s23s24;s41;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s55;s56;/rC:-4.4716,-8.7348,0;4.6241,-6.9474,0;-3.607,-9.2373,0;-4.4745,-7.7347,0;4.627,-7.9475,0;3.7595,-6.4449,0;-2.7365,-8.7347,0;-3.604,-7.2321,0;3.7565,-8.4501,0;2.889,-6.9475,0;-2.7306,-7.7296,0;2.883,-7.9526,0;.8675,-3.4975,0;.1355,-13.4257,0;-.9985,-4.9975,0;.5015,-11.0597,0;;1.735,0,0;-2.4597,-15.9257,0;-3.3272,-14.4232,0;0,1.0052,0;1.735,1.0052,0;-3.3302,-16.4283,0;-4.1977,-14.9258,0;1.0015,-5.9975,0;2.0015,-4.9975,0;2.3675,-12.2917,0;2.0015,-13.6578,0;-1.8645,-7.2296,0;1.3675,-8.8276,0;.8675,-2.4975,0;-.7306,-13.9257,0;.8675,-1.4975,0;-1.5966,-14.4257,0;.0015,-4.9975,0;1.0015,-11.9257,0;1.0015,-4.9975,0;1.5015,-12.7917,0;-.9985,-6.7296,0;.5015,-9.3276,0;-.4985,-7.5956,0;.0015,-8.4616,0;.8675,-.4975,0;-2.4626,-14.9257,0;.0015,-3.9975,0;.1355,-12.4257,0;-1.4985,-5.8635,0;1.0015,-10.1937,0;1.7335,-3.9975,0;1.0015,-13.9257,0;-1.4985,-4.1315,0;-.4985,-11.0597,0;.8675,1.5129,0;-4.2037,-15.9309,0;.3675,-7.0956,0;-.8645,-8.9616,0;-4.9046,-8.9848,0;5.0571,-6.6974,0;-3.6078,-9.7373,0;-4.9079,-7.4854,0;5.0604,-8.1968,0;3.7602,-5.9449,0;-2.3042,-8.986,0;-3.6055,-6.7321,0;3.758,-8.95,0;2.4567,-6.6962,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-1.9675,-15.838,0;-2.2882,-16.3954,0;-3.6482,-14.0398,0;-3.0051,-14.0408,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.0081,-16.8107,0;-3.6501,-16.8126,0;-4.6905,-15.0107,0;-4.3678,-14.4556,0;.5015,-5.9975,0;1.5015,-5.9975,0;1.0015,-6.4975,0;2.0015,-5.4975,0;2.0015,-4.4975,0;2.5015,-4.9975,0;2.1175,-11.8587,0;2.6175,-12.7247,0;2.8005,-12.0417,0;2.4345,-13.4078,0;1.5685,-13.9078,0;2.2515,-14.0908,0;-1.6145,-7.6626,0;-2.1145,-6.7965,0;1.6175,-9.2606,0;1.1175,-8.3946,0;1.3675,-2.4975,0;.3675,-2.4975,0;-.4806,-14.3587,0;-.9806,-13.4927,0;.3675,-1.4975,0;1.3675,-1.4975,0;-1.3466,-14.8587,0;-1.8466,-13.9927,0;.0015,-5.4975,0;1.4345,-11.6757,0;1.0015,-4.4975,0;1.0685,-13.0417,0;-.5655,-6.4796,0;.0685,-9.5776,0;-.9315,-7.8456,0;.4345,-8.2116,0;-.4315,-3.7475,0;-.2976,-12.1757,0;-1.9985,-5.8635,0;1.5015,-10.1937,0;.8005,-7.3456,0;-.8645,-9.4616,0;
Duplicates	CHEMBL109699_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109699_p0.sdf