CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101074 (1142)

Formula C₄₂H₆₉N₃O₉

MW 760.02

InChIKey DXTBZQYGTOXMGQ-MYFIFYGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 125

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.26

logP 6.0521

PSA 152.73

MR 214.141

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.53613

PM7_Total_Energy_ev -9309.50712

PM7_Electronic_Energy_ev -120961.07073

PM7_Dipole_Debye 5.26584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 737.14

PM7_COSMO_Volue_cubic_ang 1010.5

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 9.619

PM7_Global_Hardness_ev 4.8095

PM7_Global_Softness_ev 0.20792182139515542

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.202375

PM7_Electrophilicity_ev 2.1555631822434766

OPENEYE_Name ethyl 3-[[(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]propanoate

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC(=O)OCC)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC(=O)OCC)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C42H69N3O9/c1-6-8-19-37(54-38(27-32-17-13-10-14-18-32)42(50)45-24-21-33(22-25-45)53-29-51-5)41(49)44-35(26-31-15-11-9-12-16-31)36(46)28-34(30(3)4)40(48)43-23-20-39(47)52-7-2/h10,13-14,17-18,30-31,33-38,46H,6-9,11-12,15-16,19-29H2,1-5H3,(H,43,48)(H,44,49)/f/h43-44H

InChI_3D 1S/C42H69N3O9/c1-6-8-19-37(54-38(27-32-17-13-10-14-18-32)42(50)45-24-21-33(22-25-45)53-29-51-5)41(49)44-35(26-31-15-11-9-12-16-31)36(46)28-34(30(3)4)40(48)43-23-20-39(47)52-7-2/h10,13-14,17-18,30-31,33-38,46H,6-9,11-12,15-16,19-29H2,1-5H3,(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1

AuxInfo 1/1/N:22,23,24,25,26,30,35,31,11,1,12,13,2,3,14,15,4,5,32,28,16,17,34,18,19,29,27,33,36,40,20,6,21,38,41,42,39,37,10,8,9,7,44,45,43,50,49,47,48,46,53,51,52,54/E:(3,4)(11,12)(13,14)(15,16)(17,18)(21,22)(24,25)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;;s6;s10;s20;s22;s30;s31;;s28;s23;;s7s27;s8s33;s9s32;s24s25s38;s29;s33s41;s7s18s19;s8s34;s9s41;d7;d8;d9;d10;s42;s10s35;s21s36;s26s36;s37s39;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s45;s50;/rC:4.3391,5.5156,0;4.342,4.5156,0;3.4745,6.0181,0;3.4715,4.013,0;2.604,5.5155,0;2.5981,4.5104,0;0,3.0104,0;-3,9.9386,0;-.634,6.1085,0;-6.4641,8.9386,0;3.7268,8.8625,0;3.0847,8.0959,0;3.3893,9.8039,0;2.0951,8.2724,0;2.3997,9.9804,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7476,9.2155,0;;-3.5981,3.2425,0;-9.0622,8.4386,0;-1.7679,11.8046,0;-3.134,12.1707,0;2.5682,-3.0667,0;1.7321,4.0104,0;-5.5981,9.4386,0;.2321,8.3405,0;-2.7321,3.7425,0;-1.866,4.2425,0;-1,4.7425,0;-1.634,9.5726,0;-4.7321,9.9386,0;-8.1962,8.9386,0;1.2841,-1.5333,0;.866,3.5104,0;-2.134,10.4386,0;-.134,5.2425,0;-2.634,11.3046,0;-.634,7.8405,0;-1.134,8.7066,0;0,2.0104,0;-3.866,10.4386,0;-.134,6.9745,0;-.866,3.5104,0;-3,8.9386,0;-1.634,6.1085,0;-6.4641,7.9386,0;-2,8.2066,0;-7.3301,9.4386,0;.642,-.7667,0;1.9261,-2.3,0;.366,4.3764,0;4.7721,5.7656,0;4.7754,4.2662,0;3.4753,6.5181,0;3.473,3.513,0;2.1717,5.7668,0;4.1605,9.1113,0;4.0478,8.4792,0;3.5177,7.8458,0;2.9132,7.6262,0;3.3908,10.3039,0;3.882,9.8888,0;2.0951,7.7724,0;1.6029,8.1846,0;1.9682,10.233,0;2.5726,10.4496,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4277,9.5998,0;-.321,-.3833,0;-3.8481,3.6755,0;-3.3481,2.8094,0;-4.0311,2.9925,0;-9.3122,8.8716,0;-8.8122,8.0056,0;-9.4952,8.1886,0;-1.5179,11.3716,0;-2.0179,12.2376,0;-1.3349,12.0546,0;-2.701,12.4207,0;-3.567,11.9207,0;-3.384,12.6037,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;1.9821,3.5774,0;1.4821,4.4434,0;-5.3481,9.0056,0;-5.8481,9.8716,0;.4821,7.9075,0;-.0179,8.7735,0;-2.4821,3.3094,0;-2.9821,4.1755,0;-1.616,3.8094,0;-2.116,4.6755,0;-1.25,5.1755,0;-.75,4.3094,0;-2.067,9.3226,0;-1.201,9.8226,0;-4.4821,9.5056,0;-4.9821,10.3716,0;-7.9462,8.5056,0;-8.4462,9.3716,0;.9008,-1.8544,0;1.6674,-1.2123,0;1.116,3.0774,0;-1.701,10.6886,0;.299,5.4925,0;-3.067,11.0546,0;-1.067,7.5905,0;-.701,8.9566,0;-3.866,10.9386,0;.366,6.9745,0;-2,7.7066,0;

Duplicates CHEMBL101074

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101074.sdf

Formula	C₄₂H₆₉N₃O₉
MW	760.02
InChIKey	DXTBZQYGTOXMGQ-MYFIFYGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	125
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.26
logP	6.0521
PSA	152.73
MR	214.141
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.53613
PM7_Total_Energy_ev	-9309.50712
PM7_Electronic_Energy_ev	-120961.07073
PM7_Dipole_Debye	5.26584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	737.14
PM7_COSMO_Volue_cubic_ang	1010.5
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	9.619
PM7_Global_Hardness_ev	4.8095
PM7_Global_Softness_ev	0.20792182139515542
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.202375
PM7_Electrophilicity_ev	2.1555631822434766
OPENEYE_Name	ethyl 3-[[(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]propanoate
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC(=O)OCC)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC(=O)OCC)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C42H69N3O9/c1-6-8-19-37(54-38(27-32-17-13-10-14-18-32)42(50)45-24-21-33(22-25-45)53-29-51-5)41(49)44-35(26-31-15-11-9-12-16-31)36(46)28-34(30(3)4)40(48)43-23-20-39(47)52-7-2/h10,13-14,17-18,30-31,33-38,46H,6-9,11-12,15-16,19-29H2,1-5H3,(H,43,48)(H,44,49)/f/h43-44H
InChI_3D	1S/C42H69N3O9/c1-6-8-19-37(54-38(27-32-17-13-10-14-18-32)42(50)45-24-21-33(22-25-45)53-29-51-5)41(49)44-35(26-31-15-11-9-12-16-31)36(46)28-34(30(3)4)40(48)43-23-20-39(47)52-7-2/h10,13-14,17-18,30-31,33-38,46H,6-9,11-12,15-16,19-29H2,1-5H3,(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1
AuxInfo	1/1/N:22,23,24,25,26,30,35,31,11,1,12,13,2,3,14,15,4,5,32,28,16,17,34,18,19,29,27,33,36,40,20,6,21,38,41,42,39,37,10,8,9,7,44,45,43,50,49,47,48,46,53,51,52,54/E:(3,4)(11,12)(13,14)(15,16)(17,18)(21,22)(24,25)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;;s6;s10;s20;s22;s30;s31;;s28;s23;;s7s27;s8s33;s9s32;s24s25s38;s29;s33s41;s7s18s19;s8s34;s9s41;d7;d8;d9;d10;s42;s10s35;s21s36;s26s36;s37s39;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s45;s50;/rC:4.3391,5.5156,0;4.342,4.5156,0;3.4745,6.0181,0;3.4715,4.013,0;2.604,5.5155,0;2.5981,4.5104,0;0,3.0104,0;-3,9.9386,0;-.634,6.1085,0;-6.4641,8.9386,0;3.7268,8.8625,0;3.0847,8.0959,0;3.3893,9.8039,0;2.0951,8.2724,0;2.3997,9.9804,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7476,9.2155,0;;-3.5981,3.2425,0;-9.0622,8.4386,0;-1.7679,11.8046,0;-3.134,12.1707,0;2.5682,-3.0667,0;1.7321,4.0104,0;-5.5981,9.4386,0;.2321,8.3405,0;-2.7321,3.7425,0;-1.866,4.2425,0;-1,4.7425,0;-1.634,9.5726,0;-4.7321,9.9386,0;-8.1962,8.9386,0;1.2841,-1.5333,0;.866,3.5104,0;-2.134,10.4386,0;-.134,5.2425,0;-2.634,11.3046,0;-.634,7.8405,0;-1.134,8.7066,0;0,2.0104,0;-3.866,10.4386,0;-.134,6.9745,0;-.866,3.5104,0;-3,8.9386,0;-1.634,6.1085,0;-6.4641,7.9386,0;-2,8.2066,0;-7.3301,9.4386,0;.642,-.7667,0;1.9261,-2.3,0;.366,4.3764,0;4.7721,5.7656,0;4.7754,4.2662,0;3.4753,6.5181,0;3.473,3.513,0;2.1717,5.7668,0;4.1605,9.1113,0;4.0478,8.4792,0;3.5177,7.8458,0;2.9132,7.6262,0;3.3908,10.3039,0;3.882,9.8888,0;2.0951,7.7724,0;1.6029,8.1846,0;1.9682,10.233,0;2.5726,10.4496,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4277,9.5998,0;-.321,-.3833,0;-3.8481,3.6755,0;-3.3481,2.8094,0;-4.0311,2.9925,0;-9.3122,8.8716,0;-8.8122,8.0056,0;-9.4952,8.1886,0;-1.5179,11.3716,0;-2.0179,12.2376,0;-1.3349,12.0546,0;-2.701,12.4207,0;-3.567,11.9207,0;-3.384,12.6037,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;1.9821,3.5774,0;1.4821,4.4434,0;-5.3481,9.0056,0;-5.8481,9.8716,0;.4821,7.9075,0;-.0179,8.7735,0;-2.4821,3.3094,0;-2.9821,4.1755,0;-1.616,3.8094,0;-2.116,4.6755,0;-1.25,5.1755,0;-.75,4.3094,0;-2.067,9.3226,0;-1.201,9.8226,0;-4.4821,9.5056,0;-4.9821,10.3716,0;-7.9462,8.5056,0;-8.4462,9.3716,0;.9008,-1.8544,0;1.6674,-1.2123,0;1.116,3.0774,0;-1.701,10.6886,0;.299,5.4925,0;-3.067,11.0546,0;-1.067,7.5905,0;-.701,8.9566,0;-3.866,10.9386,0;.366,6.9745,0;-2,7.7066,0;
Duplicates	CHEMBL101074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101074.sdf