CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103929_p7 (4046)

Formula C₄₁H₇₁N₄O₇

MW 732.03

InChIKey TZAFKKSWLSPOFB-RXQKUCBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 123

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 125

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.9

logP 5.1194

PSA 154.07

MR 212.052

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.17367

PM7_Total_Energy_ev -8802.69095

PM7_Electronic_Energy_ev -116428.71023

PM7_Dipole_Debye 43.65609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.489

PM7_LUMO_Energy_ev -3.55

PM7_COSMO_Area_square_ang 703.26

PM7_COSMO_Volue_cubic_ang 996.33

PM7_Electron_Affinity_ev 3.55

PM7_Ionization_Energy_ev 10.489

PM7_Energy_Gap_ev 6.939

PM7_Global_Hardness_ev 3.4695

PM7_Global_Softness_ev 0.2882259691598213

PM7_Chemical_Potential_ev -7.0195

PM7_Electronigativity_ev 7.0195

PM7_Back_Donation_Energy_ev -0.867375

PM7_Electrophilicity_ev 7.100933888168324

OPENEYE_Name [2-[[(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]-1,1-dimethyl-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCC(C)(C)[NH3+])C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC([NH3+])(C)C)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C41H70N4O7/c1-7-8-19-36(52-37(25-31-17-13-10-14-18-31)40(49)45-22-20-32(21-23-45)51-28-50-6)39(48)44-34(24-30-15-11-9-12-16-30)35(46)26-33(29(2)3)38(47)43-27-41(4,5)42/h10,13-14,17-18,29-30,32-37,46H,7-9,11-12,15-16,19-28,42H2,1-6H3,(H,43,47)(H,44,48)/p+1/fC41H71N4O7/h42-44H/q+1

InChI_3D 1S/C41H70N4O7/c1-7-8-19-36(52-37(25-31-17-13-10-14-18-31)40(49)45-22-20-32(21-23-45)51-28-50-6)39(48)44-34(24-30-15-11-9-12-16-30)35(46)26-33(29(2)3)38(47)43-27-41(4,5)42/h10,13-14,17-18,29-30,32-37,46H,7-9,11-12,15-16,19-28,42H2,1-6H3,(H,43,47)(H,44,48)/p+1/t33-,34-,35-,36-,37-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,29,30,10,1,11,12,2,3,13,14,4,5,31,15,16,17,18,28,27,32,33,34,38,19,6,20,36,39,40,37,35,8,9,7,41,43,44,45,42,49,47,48,46,51,50,52/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;;;s6;s19;s21;s29;s30;;;;s7s27;s8s32;s9s31;s22s23s36;s28;s32s39;s24s25s33;s7s17s18;s41;s8s33;s9s39;d7;d8;d9;s40;s20s34;s26s34;s35s37;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;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;s36;s37;s38;s39;s40;s43;s43;s44;s45;s49;s43;/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;-1.2679,10.9386,0;-.634,6.1085,0;-4.9947,6.8185,0;-4.3526,7.5852,0;-4.6573,5.8771,0;-3.363,7.4087,0;-3.6677,5.7006,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0155,6.4655,0;;-3.5981,3.2425,0;-3.5,10.8046,0;-3.134,12.1707,0;-.0359,13.8046,0;1.3301,13.4386,0;2.5682,-3.0667,0;1.7321,4.0104,0;-1.5,7.3405,0;-2.7321,3.7425,0;-1.866,4.2425,0;-1,4.7425,0;-1.634,9.5726,0;-.4019,12.4386,0;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;.4641,12.9386,0;0,2.0104,0;.9641,12.0726,0;-1.2679,11.9386,0;-.134,6.9745,0;-.866,3.5104,0;-.4019,10.4386,0;-1.634,6.1085,0;-.2679,9.2066,0;.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;-5.4285,6.5698,0;-5.3157,7.2019,0;-4.7856,7.8352,0;-4.1811,8.0549,0;-4.6587,5.3771,0;-5.15,5.7922,0;-3.363,7.9087,0;-2.8708,7.4965,0;-3.2361,5.4481,0;-3.8405,5.2315,0;-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;-2.6957,6.0812,0;-.321,-.3833,0;-3.8481,3.6755,0;-3.3481,2.8094,0;-4.0311,2.9925,0;-3.25,10.3716,0;-3.75,11.2376,0;-3.933,10.5546,0;-3.567,11.9207,0;-2.701,12.4207,0;-3.384,12.6037,0;.3971,14.0546,0;-.4689,13.5546,0;-.2859,14.2376,0;1.0801,13.8716,0;1.5801,13.0056,0;1.7631,13.6886,0;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;-1.75,7.7735,0;-1.25,6.9075,0;-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;-.6519,12.8716,0;-.1519,12.0056,0;.9008,-1.8544,0;1.6674,-1.2123,0;1.116,3.0774,0;-2.567,10.1886,0;.299,5.4925,0;-2.201,11.5546,0;-.201,8.0905,0;-1.567,8.4566,0;1.3971,12.3226,0;1.2141,11.6396,0;-1.701,12.1886,0;.366,6.9745,0;.1651,8.9566,0;.5311,11.8226,0;

Duplicates CHEMBL103929_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103929_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103929_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103929_p7.sdf

Formula	C₄₁H₇₁N₄O₇
MW	732.03
InChIKey	TZAFKKSWLSPOFB-RXQKUCBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	123
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	125
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.9
logP	5.1194
PSA	154.07
MR	212.052
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.17367
PM7_Total_Energy_ev	-8802.69095
PM7_Electronic_Energy_ev	-116428.71023
PM7_Dipole_Debye	43.65609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.489
PM7_LUMO_Energy_ev	-3.55
PM7_COSMO_Area_square_ang	703.26
PM7_COSMO_Volue_cubic_ang	996.33
PM7_Electron_Affinity_ev	3.55
PM7_Ionization_Energy_ev	10.489
PM7_Energy_Gap_ev	6.939
PM7_Global_Hardness_ev	3.4695
PM7_Global_Softness_ev	0.2882259691598213
PM7_Chemical_Potential_ev	-7.0195
PM7_Electronigativity_ev	7.0195
PM7_Back_Donation_Energy_ev	-0.867375
PM7_Electrophilicity_ev	7.100933888168324
OPENEYE_Name	[2-[[(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]-1,1-dimethyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCC(C)(C)[NH3+])C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC([NH3+])(C)C)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C41H70N4O7/c1-7-8-19-36(52-37(25-31-17-13-10-14-18-31)40(49)45-22-20-32(21-23-45)51-28-50-6)39(48)44-34(24-30-15-11-9-12-16-30)35(46)26-33(29(2)3)38(47)43-27-41(4,5)42/h10,13-14,17-18,29-30,32-37,46H,7-9,11-12,15-16,19-28,42H2,1-6H3,(H,43,47)(H,44,48)/p+1/fC41H71N4O7/h42-44H/q+1
InChI_3D	1S/C41H70N4O7/c1-7-8-19-36(52-37(25-31-17-13-10-14-18-31)40(49)45-22-20-32(21-23-45)51-28-50-6)39(48)44-34(24-30-15-11-9-12-16-30)35(46)26-33(29(2)3)38(47)43-27-41(4,5)42/h10,13-14,17-18,29-30,32-37,46H,7-9,11-12,15-16,19-28,42H2,1-6H3,(H,43,47)(H,44,48)/p+1/t33-,34-,35-,36-,37-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,29,30,10,1,11,12,2,3,13,14,4,5,31,15,16,17,18,28,27,32,33,34,38,19,6,20,36,39,40,37,35,8,9,7,41,43,44,45,42,49,47,48,46,51,50,52/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;;;s6;s19;s21;s29;s30;;;;s7s27;s8s32;s9s31;s22s23s36;s28;s32s39;s24s25s33;s7s17s18;s41;s8s33;s9s39;d7;d8;d9;s40;s20s34;s26s34;s35s37;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;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;s36;s37;s38;s39;s40;s43;s43;s44;s45;s49;s43;/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;-1.2679,10.9386,0;-.634,6.1085,0;-4.9947,6.8185,0;-4.3526,7.5852,0;-4.6573,5.8771,0;-3.363,7.4087,0;-3.6677,5.7006,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0155,6.4655,0;;-3.5981,3.2425,0;-3.5,10.8046,0;-3.134,12.1707,0;-.0359,13.8046,0;1.3301,13.4386,0;2.5682,-3.0667,0;1.7321,4.0104,0;-1.5,7.3405,0;-2.7321,3.7425,0;-1.866,4.2425,0;-1,4.7425,0;-1.634,9.5726,0;-.4019,12.4386,0;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;.4641,12.9386,0;0,2.0104,0;.9641,12.0726,0;-1.2679,11.9386,0;-.134,6.9745,0;-.866,3.5104,0;-.4019,10.4386,0;-1.634,6.1085,0;-.2679,9.2066,0;.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;-5.4285,6.5698,0;-5.3157,7.2019,0;-4.7856,7.8352,0;-4.1811,8.0549,0;-4.6587,5.3771,0;-5.15,5.7922,0;-3.363,7.9087,0;-2.8708,7.4965,0;-3.2361,5.4481,0;-3.8405,5.2315,0;-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;-2.6957,6.0812,0;-.321,-.3833,0;-3.8481,3.6755,0;-3.3481,2.8094,0;-4.0311,2.9925,0;-3.25,10.3716,0;-3.75,11.2376,0;-3.933,10.5546,0;-3.567,11.9207,0;-2.701,12.4207,0;-3.384,12.6037,0;.3971,14.0546,0;-.4689,13.5546,0;-.2859,14.2376,0;1.0801,13.8716,0;1.5801,13.0056,0;1.7631,13.6886,0;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;-1.75,7.7735,0;-1.25,6.9075,0;-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;-.6519,12.8716,0;-.1519,12.0056,0;.9008,-1.8544,0;1.6674,-1.2123,0;1.116,3.0774,0;-2.567,10.1886,0;.299,5.4925,0;-2.201,11.5546,0;-.201,8.0905,0;-1.567,8.4566,0;1.3971,12.3226,0;1.2141,11.6396,0;-1.701,12.1886,0;.366,6.9745,0;.1651,8.9566,0;.5311,11.8226,0;
Duplicates	CHEMBL103929_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103929_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103929_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103929_p7.sdf