CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103463_p0 (3565)

Formula C₄₃H₆₇N₅O₆

MW 750.03

InChIKey ZCTACFQVPLBIDT-NZXRQGFGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 124

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.57

logP 6.658

PSA 142.12

MR 217.627

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.42732

PM7_Total_Energy_ev -8890.96788

PM7_Electronic_Energy_ev -117301.33559

PM7_Dipole_Debye 6.18323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 702.65

PM7_COSMO_Volue_cubic_ang 1010.22

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 2.579230881691408

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

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCc4cccnc4)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCc1cccnc1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C43H67N5O6/c1-5-6-19-37(46-39(26-33-16-11-8-12-17-33)43(52)48-23-20-35(21-24-48)54-30-53-4)42(51)47-38(25-32-14-9-7-10-15-32)40(49)27-36(31(2)3)41(50)45-29-34-18-13-22-44-28-34/h8,11-13,16-18,22,28,31-32,35-40,46,49H,5-7,9-10,14-15,19-21,23-27,29-30H2,1-4H3,(H,45,50)(H,47,51)/f/h45,47H

InChI_3D 1S/C43H67N5O6/c1-5-6-19-37(46-39(26-33-16-11-8-12-17-33)43(52)48-23-20-35(21-24-48)54-30-53-4)42(51)47-38(25-32-14-9-7-10-15-32)40(49)27-36(31(2)3)41(50)45-29-34-18-13-22-44-28-34/h8,11-13,16-18,22,28,31-32,35-40,46,49H,5-7,9-10,14-15,19-21,23-27,29-30H2,1-4H3,(H,45,50)(H,47,51)/t36-,37-,38-,39-,40-/m0/s1

AuxInfo 1/1/N:26,27,28,29,33,34,15,1,16,17,2,3,4,18,19,5,6,7,35,20,21,8,22,23,32,30,36,9,31,37,41,24,10,11,25,39,40,42,38,43,13,14,12,44,46,48,47,45,52,50,51,49,54,53/E:(2,3)(9,10)(11,12)(14,15)(16,17)(20,21)(23,24)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;s15;s15;s16;s17;;;s20;s21;s18s19;s20s21;;;;;s10;s11;s24;s26;s33;s34;;;s12s30;s13s36;s14s35;s27s28s39;s32;s36s42;d8s9;s12s22s23;s13s31;s14s42;s38s40;d12;d13;d14;s43;s25s37;s29s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s46;s47;s48;s52;/rC:10.0589,-2.8121,0;10.9271,-2.3159,0;9.1921,-2.3134,0;-.8675,.4975,0;10.9285,-1.3107,0;9.1935,-1.3082,0;;-.8675,1.5027,0;.8675,1.5027,0;10.0618,-.8017,0;.8675,.4975,0;9.0658,1.9497,0;2.5966,-1.505,0;6.6978,.5871,0;5.994,4.9489,0;5.2264,4.3079,0;6.9349,4.6101,0;5.4015,3.3181,0;7.11,3.6202,0;12.3265,2.8252,0;11.4612,4.329,0;11.4553,2.3238,0;10.59,3.8276,0;6.3442,2.9692,0;12.3251,3.8252,0;5.558,-3.3753,0;3.826,-3.3728,0;2.4594,-3.7369,0;13.7023,7.5806,0;10.0643,.9483,0;1.7328,-.0038,0;5.467,1.4549,0;6.0593,-2.51,0;6.5606,-1.6447,0;7.0618,-.7794,0;3.9632,-1.141,0;13.0137,5.7029,0;9.0643,.9497,0;3.4619,-2.0063,0;7.5631,.0859,0;2.9607,-2.8716,0;4.9657,.5896,0;4.4645,-.2757,0;0,2.0104,0;10.5826,2.8225,0;2.5981,-.505,0;5.831,.0884,0;8.0643,.9512,0;8.2005,2.451,0;1.7299,-2.0038,0;6.6992,1.5871,0;3.5992,.2256,0;12.6694,4.764,0;13.358,6.6418,0;10.0581,-3.3121,0;11.3594,-2.5671,0;8.7591,-2.5634,0;-1.3001,.2469,0;11.3626,-1.0626,0;8.7602,-1.0588,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2434,5.3823,0;5.6112,5.2704,0;4.9771,4.7413,0;4.7565,4.1371,0;7.4349,4.6108,0;7.0205,5.1027,0;4.9015,3.3188,0;5.313,2.826,0;7.3619,3.1883,0;7.5794,3.7924,0;12.8189,2.9122,0;12.4973,2.3552,0;11.1408,4.7128,0;11.7839,4.7109,0;11.7769,1.941,0;11.1348,1.94,0;10.0971,3.7435,0;10.4206,4.2981,0;6.728,2.6488,0;12.8175,3.7381,0;5.1254,-3.1247,0;5.9907,-3.626,0;5.3074,-3.808,0;3.5754,-3.8055,0;4.0766,-2.9402,0;4.2586,-3.6234,0;2.8921,-3.9875,0;2.0268,-3.4862,0;2.2088,-4.1695,0;13.2328,7.7528,0;14.1717,7.4085,0;13.8744,8.0501,0;10.065,1.4483,0;10.5643,.9475,0;1.4822,-.4364,0;1.9834,.4289,0;5.8996,1.2043,0;5.0343,1.7056,0;6.4919,-2.7607,0;5.6266,-2.2594,0;6.9932,-1.8954,0;6.1279,-1.3941,0;7.4945,-1.0301,0;6.6292,-.5288,0;3.5306,-.8903,0;4.3959,-1.3916,0;12.5442,5.8751,0;13.4831,5.5308,0;9.0636,.4497,0;3.8946,-2.2569,0;7.9957,-.1648,0;2.528,-2.6209,0;4.5331,.8403,0;4.8971,-.5263,0;3.0315,-.2556,0;5.8303,-.4116,0;7.8149,1.3845,0;3.5999,.7256,0;

Duplicates CHEMBL103463_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p0.sdf

Formula	C₄₃H₆₇N₅O₆
MW	750.03
InChIKey	ZCTACFQVPLBIDT-NZXRQGFGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	124
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.57
logP	6.658
PSA	142.12
MR	217.627
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.42732
PM7_Total_Energy_ev	-8890.96788
PM7_Electronic_Energy_ev	-117301.33559
PM7_Dipole_Debye	6.18323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	702.65
PM7_COSMO_Volue_cubic_ang	1010.22
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	2.579230881691408
OPENEYE_Name	(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-~{N}-(3-pyridylmethyl)hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCc4cccnc4)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCc1cccnc1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C43H67N5O6/c1-5-6-19-37(46-39(26-33-16-11-8-12-17-33)43(52)48-23-20-35(21-24-48)54-30-53-4)42(51)47-38(25-32-14-9-7-10-15-32)40(49)27-36(31(2)3)41(50)45-29-34-18-13-22-44-28-34/h8,11-13,16-18,22,28,31-32,35-40,46,49H,5-7,9-10,14-15,19-21,23-27,29-30H2,1-4H3,(H,45,50)(H,47,51)/f/h45,47H
InChI_3D	1S/C43H67N5O6/c1-5-6-19-37(46-39(26-33-16-11-8-12-17-33)43(52)48-23-20-35(21-24-48)54-30-53-4)42(51)47-38(25-32-14-9-7-10-15-32)40(49)27-36(31(2)3)41(50)45-29-34-18-13-22-44-28-34/h8,11-13,16-18,22,28,31-32,35-40,46,49H,5-7,9-10,14-15,19-21,23-27,29-30H2,1-4H3,(H,45,50)(H,47,51)/t36-,37-,38-,39-,40-/m0/s1
AuxInfo	1/1/N:26,27,28,29,33,34,15,1,16,17,2,3,4,18,19,5,6,7,35,20,21,8,22,23,32,30,36,9,31,37,41,24,10,11,25,39,40,42,38,43,13,14,12,44,46,48,47,45,52,50,51,49,54,53/E:(2,3)(9,10)(11,12)(14,15)(16,17)(20,21)(23,24)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;s15;s15;s16;s17;;;s20;s21;s18s19;s20s21;;;;;s10;s11;s24;s26;s33;s34;;;s12s30;s13s36;s14s35;s27s28s39;s32;s36s42;d8s9;s12s22s23;s13s31;s14s42;s38s40;d12;d13;d14;s43;s25s37;s29s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s46;s47;s48;s52;/rC:10.0589,-2.8121,0;10.9271,-2.3159,0;9.1921,-2.3134,0;-.8675,.4975,0;10.9285,-1.3107,0;9.1935,-1.3082,0;;-.8675,1.5027,0;.8675,1.5027,0;10.0618,-.8017,0;.8675,.4975,0;9.0658,1.9497,0;2.5966,-1.505,0;6.6978,.5871,0;5.994,4.9489,0;5.2264,4.3079,0;6.9349,4.6101,0;5.4015,3.3181,0;7.11,3.6202,0;12.3265,2.8252,0;11.4612,4.329,0;11.4553,2.3238,0;10.59,3.8276,0;6.3442,2.9692,0;12.3251,3.8252,0;5.558,-3.3753,0;3.826,-3.3728,0;2.4594,-3.7369,0;13.7023,7.5806,0;10.0643,.9483,0;1.7328,-.0038,0;5.467,1.4549,0;6.0593,-2.51,0;6.5606,-1.6447,0;7.0618,-.7794,0;3.9632,-1.141,0;13.0137,5.7029,0;9.0643,.9497,0;3.4619,-2.0063,0;7.5631,.0859,0;2.9607,-2.8716,0;4.9657,.5896,0;4.4645,-.2757,0;0,2.0104,0;10.5826,2.8225,0;2.5981,-.505,0;5.831,.0884,0;8.0643,.9512,0;8.2005,2.451,0;1.7299,-2.0038,0;6.6992,1.5871,0;3.5992,.2256,0;12.6694,4.764,0;13.358,6.6418,0;10.0581,-3.3121,0;11.3594,-2.5671,0;8.7591,-2.5634,0;-1.3001,.2469,0;11.3626,-1.0626,0;8.7602,-1.0588,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2434,5.3823,0;5.6112,5.2704,0;4.9771,4.7413,0;4.7565,4.1371,0;7.4349,4.6108,0;7.0205,5.1027,0;4.9015,3.3188,0;5.313,2.826,0;7.3619,3.1883,0;7.5794,3.7924,0;12.8189,2.9122,0;12.4973,2.3552,0;11.1408,4.7128,0;11.7839,4.7109,0;11.7769,1.941,0;11.1348,1.94,0;10.0971,3.7435,0;10.4206,4.2981,0;6.728,2.6488,0;12.8175,3.7381,0;5.1254,-3.1247,0;5.9907,-3.626,0;5.3074,-3.808,0;3.5754,-3.8055,0;4.0766,-2.9402,0;4.2586,-3.6234,0;2.8921,-3.9875,0;2.0268,-3.4862,0;2.2088,-4.1695,0;13.2328,7.7528,0;14.1717,7.4085,0;13.8744,8.0501,0;10.065,1.4483,0;10.5643,.9475,0;1.4822,-.4364,0;1.9834,.4289,0;5.8996,1.2043,0;5.0343,1.7056,0;6.4919,-2.7607,0;5.6266,-2.2594,0;6.9932,-1.8954,0;6.1279,-1.3941,0;7.4945,-1.0301,0;6.6292,-.5288,0;3.5306,-.8903,0;4.3959,-1.3916,0;12.5442,5.8751,0;13.4831,5.5308,0;9.0636,.4497,0;3.8946,-2.2569,0;7.9957,-.1648,0;2.528,-2.6209,0;4.5331,.8403,0;4.8971,-.5263,0;3.0315,-.2556,0;5.8303,-.4116,0;7.8149,1.3845,0;3.5999,.7256,0;
Duplicates	CHEMBL103463_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p0.sdf