CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103733 (3841)

Formula C₃₉H₆₃N₇O₇

MW 741.97

InChIKey HRGQXBUHQFDLOQ-RMEHFQIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 119

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.43

logP 4.8122

PSA 180.89

MR 205.851

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.80948

PM7_Total_Energy_ev -9011.5458

PM7_Electronic_Energy_ev -114736.13619

PM7_Dipole_Debye 4.88926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 704.89

PM7_COSMO_Volue_cubic_ang 965.36

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 3.1133160499646477

OPENEYE_Name (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-~{N}-(2~{H}-tetrazol-5-ylmethyl)hexanamide

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCc4nn[nH]n4)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCc1n[nH]nn1)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C39H63N7O7/c1-5-6-17-34(53-35(23-29-15-11-8-12-16-29)39(50)46-20-18-30(19-21-46)52-26-51-4)38(49)41-32(22-28-13-9-7-10-14-28)33(47)24-31(27(2)3)37(48)40-25-36-42-44-45-43-36/h8,11-12,15-16,27-28,30-35,47H,5-7,9-10,13-14,17-26H2,1-4H3,(H,40,48)(H,41,49)(H,42,43,44,45)/f/h40-41,44H

InChI_3D 1S/C39H63N7O7/c1-5-6-17-34(53-35(23-29-15-11-8-12-16-29)39(50)46-20-18-30(19-21-46)52-26-51-4)38(49)41-32(22-28-13-9-7-10-14-28)33(47)24-31(27(2)3)37(48)40-25-36-42-44-45-43-36/h8,11-12,15-16,27-28,30-35,47H,5-7,9-10,13-14,17-26H2,1-4H3,(H,40,48)(H,41,49)(H,42,43,44,45)/t31-,32-,33-,34-,35-/m0/s1

AuxInfo 1/1/N:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,16,17,18,19,28,26,32,27,33,37,20,6,21,35,38,39,36,34,7,9,10,8,45,46,40,41,42,43,44,50,48,49,47,52,51,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(42,43)(44,45)/F:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,16,17,18,19,28,26,32,27,33,37,20,6,21,35,38,39,36,34,7,9,10,8,45,46,41,40,43,42,44,50,48,49,47,52,51,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;s6;s7;s20;s22;s29;s30;;;s8s26;s9s32;s10s31;s23s24s35;s28;s32s38;s7;d7;d40;s41s42;s8s18s19;s9s27;s10s38;d8;d9;d10;s39;s21s33;s25s33;s34s36;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;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s43;s45;s46;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;-.4641,12.9386,0;0,3.0104,0;1.2679,10.9386,0;.634,6.1085,0;-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;3.5,10.8046,0;3.134,12.1707,0;2.5682,-3.0667,0;-1.7321,4.0104,0;.4019,12.4386,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;1.634,9.5726,0;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;-1.3764,12.529,0;-.5656,13.9339,0;-2.0469,13.273,0;-1.5485,14.1419,0;0,2.0104,0;1.2679,11.9386,0;.134,6.9745,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;2,8.2066,0;.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;-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;-3.8821,9.8888,0;-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;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;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;.1519,12.0056,0;.6519,12.8716,0;-.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;1.201,9.8226,0;2.067,9.3226,0;.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;1.067,7.5905,0;.701,8.9566,0;-1.7527,14.5983,0;1.701,12.1886,0;-.366,6.9745,0;2,7.7066,0;

Duplicates CHEMBL103733

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103733.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103733.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103733.sdf

Formula	C₃₉H₆₃N₇O₇
MW	741.97
InChIKey	HRGQXBUHQFDLOQ-RMEHFQIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	119
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.43
logP	4.8122
PSA	180.89
MR	205.851
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.80948
PM7_Total_Energy_ev	-9011.5458
PM7_Electronic_Energy_ev	-114736.13619
PM7_Dipole_Debye	4.88926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	704.89
PM7_COSMO_Volue_cubic_ang	965.36
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	3.1133160499646477
OPENEYE_Name	(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-~{N}-(2~{H}-tetrazol-5-ylmethyl)hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCc4nn[nH]n4)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCc1n[nH]nn1)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C39H63N7O7/c1-5-6-17-34(53-35(23-29-15-11-8-12-16-29)39(50)46-20-18-30(19-21-46)52-26-51-4)38(49)41-32(22-28-13-9-7-10-14-28)33(47)24-31(27(2)3)37(48)40-25-36-42-44-45-43-36/h8,11-12,15-16,27-28,30-35,47H,5-7,9-10,13-14,17-26H2,1-4H3,(H,40,48)(H,41,49)(H,42,43,44,45)/f/h40-41,44H
InChI_3D	1S/C39H63N7O7/c1-5-6-17-34(53-35(23-29-15-11-8-12-16-29)39(50)46-20-18-30(19-21-46)52-26-51-4)38(49)41-32(22-28-13-9-7-10-14-28)33(47)24-31(27(2)3)37(48)40-25-36-42-44-45-43-36/h8,11-12,15-16,27-28,30-35,47H,5-7,9-10,13-14,17-26H2,1-4H3,(H,40,48)(H,41,49)(H,42,43,44,45)/t31-,32-,33-,34-,35-/m0/s1
AuxInfo	1/1/N:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,16,17,18,19,28,26,32,27,33,37,20,6,21,35,38,39,36,34,7,9,10,8,45,46,40,41,42,43,44,50,48,49,47,52,51,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(42,43)(44,45)/F:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,16,17,18,19,28,26,32,27,33,37,20,6,21,35,38,39,36,34,7,9,10,8,45,46,41,40,43,42,44,50,48,49,47,52,51,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;s6;s7;s20;s22;s29;s30;;;s8s26;s9s32;s10s31;s23s24s35;s28;s32s38;s7;d7;d40;s41s42;s8s18s19;s9s27;s10s38;d8;d9;d10;s39;s21s33;s25s33;s34s36;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;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s43;s45;s46;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;-.4641,12.9386,0;0,3.0104,0;1.2679,10.9386,0;.634,6.1085,0;-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;3.5,10.8046,0;3.134,12.1707,0;2.5682,-3.0667,0;-1.7321,4.0104,0;.4019,12.4386,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;1.634,9.5726,0;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;-1.3764,12.529,0;-.5656,13.9339,0;-2.0469,13.273,0;-1.5485,14.1419,0;0,2.0104,0;1.2679,11.9386,0;.134,6.9745,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;2,8.2066,0;.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;-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;-3.8821,9.8888,0;-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;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;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;.1519,12.0056,0;.6519,12.8716,0;-.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;1.201,9.8226,0;2.067,9.3226,0;.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;1.067,7.5905,0;.701,8.9566,0;-1.7527,14.5983,0;1.701,12.1886,0;-.366,6.9745,0;2,7.7066,0;
Duplicates	CHEMBL103733
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103733.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103733.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103733.sdf