CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101075_p0 (1143)

Formula C₄₄H₆₉N₅O₆

MW 764.06

InChIKey RPQFOGSNYUPJAG-SBINUIPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 127

Rotat_Bonds 27

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 6.6

logP 6.7005

PSA 142.12

MR 222.434

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.50627

PM7_Total_Energy_ev -9040.98361

PM7_Electronic_Energy_ev -124109.53266

PM7_Dipole_Debye 4.1732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 689.32

PM7_COSMO_Volue_cubic_ang 1040.57

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 2.313039341761116

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}-[2-(2-pyridyl)ethyl]hexanamide

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCc4ccccn4)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCc1ccccn1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C44H69N5O6/c1-5-6-20-38(47-40(29-34-17-11-8-12-18-34)44(53)49-26-22-36(23-27-49)55-31-54-4)43(52)48-39(28-33-15-9-7-10-16-33)41(50)30-37(32(2)3)42(51)46-25-21-35-19-13-14-24-45-35/h8,11-14,17-19,24,32-33,36-41,47,50H,5-7,9-10,15-16,20-23,25-31H2,1-4H3,(H,46,51)(H,48,52)/f/h46,48H

InChI_3D 1S/C44H69N5O6/c1-5-6-20-38(47-40(29-34-17-11-8-12-18-34)44(53)49-26-22-36(23-27-49)55-31-54-4)43(52)48-39(28-33-15-9-7-10-16-33)41(50)30-37(32(2)3)42(51)46-25-21-35-19-13-14-24-45-35/h8,11-14,17-19,24,32-33,36-41,47,50H,5-7,9-10,15-16,20-23,25-31H2,1-4H3,(H,46,51)(H,48,52)/t37-,38-,39-,40-,41-/m0/s1

AuxInfo 1/1/N:26,27,28,29,33,34,15,1,16,17,2,3,4,5,18,19,6,7,8,35,31,20,21,9,37,22,23,32,30,36,38,42,24,10,11,25,40,41,43,39,44,13,14,12,45,47,49,48,46,53,51,52,50,55,54/E:(2,3)(9,10)(11,12)(15,16)(17,18)(22,23)(26,27)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;s15;s15;s16;s17;;;s20;s21;s18s19;s20s21;;;;;s10;s11;s24;s26;s33;s34;;s31;;s12s30;s13s36;s14s35;s27s28s40;s32;s36s43;d9s11;s12s22s23;s13s37;s14s43;s39s41;d12;d13;d14;s44;s25s38;s29s38;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;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s53;/rC:5.3016,-6.9117,0;6.3016,-6.9176,0;4.8016,-6.0457,0;;-.8675,.4975,0;6.8068,-6.0485,0;5.3068,-5.1766,0;.8675,.4975,0;-.8675,1.5027,0;6.3119,-5.1736,0;.8675,1.5027,0;8.1816,-3.9471,0;4.0999,1.6271,0;6.8247,-.845,0;11.1935,1.8962,0;10.5492,1.1314,0;10.8589,2.8385,0;9.5601,1.3108,0;9.8698,3.0179,0;10.5806,-1.5714,0;11.4437,-3.0766,0;9.7086,-2.0715,0;10.5717,-3.5766,0;9.2154,2.255,0;11.4437,-2.0765,0;3.8522,-3.7023,0;4.2273,-.6053,0;2.8624,-.2352,0;16.1199,-2.9106,0;6.8145,-4.3091,0;1.735,2.0001,0;7.6973,1.3845,0;4.7197,-3.2048,0;5.5871,-2.7074,0;6.4546,-2.21,0;5.4649,1.2571,0;2.6025,2.4976,0;14.151,-2.5594,0;7.317,-3.4446,0;4.5974,.7596,0;7.3221,-1.7125,0;3.7299,.2622,0;6.8298,.887,0;6.3324,1.7545,0;0,2.0104,0;9.6997,-3.0766,0;3.0999,1.6301,0;7.3273,.0195,0;7.8196,-2.58,0;8.1786,-4.9471,0;4.6025,2.4917,0;5.8247,-.8421,0;5.8349,2.622,0;13.1665,-2.3838,0;15.1354,-2.735,0;5.0503,-7.344,0;6.5497,-7.3517,0;4.3016,-6.0449,0;0,-.5,0;-1.3001,.2469,0;7.3068,-6.0515,0;5.0568,-4.7436,0;1.3001,.2469,0;-1.3012,1.7514,0;11.628,2.1436,0;11.5134,1.5119,0;10.9815,.8801,0;10.3763,.6622,0;10.8618,3.3385,0;11.3519,2.922,0;9.5587,.8108,0;9.0676,1.2245,0;9.439,3.2718,0;10.0441,3.4866,0;10.9039,-1.19,0;10.2607,-1.1872,0;11.6137,-3.5467,0;11.9362,-2.9902,0;9.5399,-1.6008,0;9.2156,-2.1549,0;10.2506,-3.9599,0;10.8927,-3.9599,0;8.8967,2.6402,0;11.6166,-1.6074,0;3.6034,-3.2685,0;4.1009,-4.136,0;3.4184,-3.951,0;3.7936,-.854,0;4.6611,-.3566,0;4.476,-1.039,0;2.6137,.1985,0;2.4286,-.484,0;3.1111,-.669,0;16.2077,-2.4184,0;16.0321,-3.4029,0;16.6121,-2.9984,0;7.2468,-4.5604,0;6.3822,-4.0578,0;1.4863,2.4339,0;1.9837,1.5664,0;7.4486,1.8182,0;7.946,.9507,0;4.4709,-2.7711,0;4.9684,-3.6386,0;5.3384,-2.2736,0;5.8359,-3.1411,0;6.2059,-1.7762,0;6.7034,-2.6437,0;5.2161,1.6908,0;5.7136,.8233,0;2.3538,2.9313,0;3.0362,2.7463,0;14.2388,-2.0672,0;14.0632,-3.0517,0;6.8848,-3.1933,0;4.8461,.3259,0;7.7559,-1.4638,0;3.4812,.6959,0;6.3961,.6383,0;6.7661,2.0032,0;2.8487,1.1978,0;7.8273,.0181,0;8.3196,-2.5815,0;6.0862,3.0543,0;

Duplicates CHEMBL101075_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p0.sdf

Formula	C₄₄H₆₉N₅O₆
MW	764.06
InChIKey	RPQFOGSNYUPJAG-SBINUIPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	127
Rotat_Bonds	27
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	6.6
logP	6.7005
PSA	142.12
MR	222.434
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.50627
PM7_Total_Energy_ev	-9040.98361
PM7_Electronic_Energy_ev	-124109.53266
PM7_Dipole_Debye	4.1732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	689.32
PM7_COSMO_Volue_cubic_ang	1040.57
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	2.313039341761116
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}-[2-(2-pyridyl)ethyl]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCc4ccccn4)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCc1ccccn1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C44H69N5O6/c1-5-6-20-38(47-40(29-34-17-11-8-12-18-34)44(53)49-26-22-36(23-27-49)55-31-54-4)43(52)48-39(28-33-15-9-7-10-16-33)41(50)30-37(32(2)3)42(51)46-25-21-35-19-13-14-24-45-35/h8,11-14,17-19,24,32-33,36-41,47,50H,5-7,9-10,15-16,20-23,25-31H2,1-4H3,(H,46,51)(H,48,52)/f/h46,48H
InChI_3D	1S/C44H69N5O6/c1-5-6-20-38(47-40(29-34-17-11-8-12-18-34)44(53)49-26-22-36(23-27-49)55-31-54-4)43(52)48-39(28-33-15-9-7-10-16-33)41(50)30-37(32(2)3)42(51)46-25-21-35-19-13-14-24-45-35/h8,11-14,17-19,24,32-33,36-41,47,50H,5-7,9-10,15-16,20-23,25-31H2,1-4H3,(H,46,51)(H,48,52)/t37-,38-,39-,40-,41-/m0/s1
AuxInfo	1/1/N:26,27,28,29,33,34,15,1,16,17,2,3,4,5,18,19,6,7,8,35,31,20,21,9,37,22,23,32,30,36,38,42,24,10,11,25,40,41,43,39,44,13,14,12,45,47,49,48,46,53,51,52,50,55,54/E:(2,3)(9,10)(11,12)(15,16)(17,18)(22,23)(26,27)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;s15;s15;s16;s17;;;s20;s21;s18s19;s20s21;;;;;s10;s11;s24;s26;s33;s34;;s31;;s12s30;s13s36;s14s35;s27s28s40;s32;s36s43;d9s11;s12s22s23;s13s37;s14s43;s39s41;d12;d13;d14;s44;s25s38;s29s38;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;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s53;/rC:5.3016,-6.9117,0;6.3016,-6.9176,0;4.8016,-6.0457,0;;-.8675,.4975,0;6.8068,-6.0485,0;5.3068,-5.1766,0;.8675,.4975,0;-.8675,1.5027,0;6.3119,-5.1736,0;.8675,1.5027,0;8.1816,-3.9471,0;4.0999,1.6271,0;6.8247,-.845,0;11.1935,1.8962,0;10.5492,1.1314,0;10.8589,2.8385,0;9.5601,1.3108,0;9.8698,3.0179,0;10.5806,-1.5714,0;11.4437,-3.0766,0;9.7086,-2.0715,0;10.5717,-3.5766,0;9.2154,2.255,0;11.4437,-2.0765,0;3.8522,-3.7023,0;4.2273,-.6053,0;2.8624,-.2352,0;16.1199,-2.9106,0;6.8145,-4.3091,0;1.735,2.0001,0;7.6973,1.3845,0;4.7197,-3.2048,0;5.5871,-2.7074,0;6.4546,-2.21,0;5.4649,1.2571,0;2.6025,2.4976,0;14.151,-2.5594,0;7.317,-3.4446,0;4.5974,.7596,0;7.3221,-1.7125,0;3.7299,.2622,0;6.8298,.887,0;6.3324,1.7545,0;0,2.0104,0;9.6997,-3.0766,0;3.0999,1.6301,0;7.3273,.0195,0;7.8196,-2.58,0;8.1786,-4.9471,0;4.6025,2.4917,0;5.8247,-.8421,0;5.8349,2.622,0;13.1665,-2.3838,0;15.1354,-2.735,0;5.0503,-7.344,0;6.5497,-7.3517,0;4.3016,-6.0449,0;0,-.5,0;-1.3001,.2469,0;7.3068,-6.0515,0;5.0568,-4.7436,0;1.3001,.2469,0;-1.3012,1.7514,0;11.628,2.1436,0;11.5134,1.5119,0;10.9815,.8801,0;10.3763,.6622,0;10.8618,3.3385,0;11.3519,2.922,0;9.5587,.8108,0;9.0676,1.2245,0;9.439,3.2718,0;10.0441,3.4866,0;10.9039,-1.19,0;10.2607,-1.1872,0;11.6137,-3.5467,0;11.9362,-2.9902,0;9.5399,-1.6008,0;9.2156,-2.1549,0;10.2506,-3.9599,0;10.8927,-3.9599,0;8.8967,2.6402,0;11.6166,-1.6074,0;3.6034,-3.2685,0;4.1009,-4.136,0;3.4184,-3.951,0;3.7936,-.854,0;4.6611,-.3566,0;4.476,-1.039,0;2.6137,.1985,0;2.4286,-.484,0;3.1111,-.669,0;16.2077,-2.4184,0;16.0321,-3.4029,0;16.6121,-2.9984,0;7.2468,-4.5604,0;6.3822,-4.0578,0;1.4863,2.4339,0;1.9837,1.5664,0;7.4486,1.8182,0;7.946,.9507,0;4.4709,-2.7711,0;4.9684,-3.6386,0;5.3384,-2.2736,0;5.8359,-3.1411,0;6.2059,-1.7762,0;6.7034,-2.6437,0;5.2161,1.6908,0;5.7136,.8233,0;2.3538,2.9313,0;3.0362,2.7463,0;14.2388,-2.0672,0;14.0632,-3.0517,0;6.8848,-3.1933,0;4.8461,.3259,0;7.7559,-1.4638,0;3.4812,.6959,0;6.3961,.6383,0;6.7661,2.0032,0;2.8487,1.1978,0;7.8273,.0181,0;8.3196,-2.5815,0;6.0862,3.0543,0;
Duplicates	CHEMBL101075_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p0.sdf