CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110837 (11730)

Formula C₃₂H₆₁N₅O₁₄

MW 739.86

InChIKey LLHALQUAPYJCFS-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 43

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 19

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -1.75

logP 0.9142

PSA 235.2

MR 179.928

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.81468

PM7_Total_Energy_ev -9815.44294

PM7_Electronic_Energy_ev -116389.06144

PM7_Dipole_Debye 3.07393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 684.94

PM7_COSMO_Volue_cubic_ang 977.69

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 9.5

PM7_Global_Hardness_ev 4.75

PM7_Global_Softness_ev 0.21052631578947367

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.1875

PM7_Electrophilicity_ev 2.1287377894736843

OPENEYE_Name ~{N}'-hydroxy-~{N}-[5-[hydroxy-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentyl]-~{N}'-[5-[[4-[hydroxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-oxo-butanoyl]amino]pentyl]butanediamide

SMILES C(=O)(CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCOCCOCCOC)O)O)NCCCCCN(C(=O)COCCOCCOC)O

Canonical_SMILES COCCOCCOCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)COCCOCCOC)O)O)O

InChI 1/C32H61N5O14/c1-46-19-21-49-24-23-48-18-17-37(45)31(41)12-10-29(39)34-13-5-3-7-15-35(43)30(40)11-9-28(38)33-14-6-4-8-16-36(44)32(42)27-51-26-25-50-22-20-47-2/h43-45H,3-27H2,1-2H3,(H,33,38)(H,34,39)/f/h33-34H

InChI_3D 1S/C32H61N5O14/c1-46-19-21-49-24-23-48-18-17-37(45)31(41)12-10-29(39)34-13-5-3-7-15-35(43)30(40)11-9-28(38)33-14-6-4-8-16-36(44)32(42)27-51-26-25-50-22-20-47-2/h43-45H,3-27H2,1-2H3,(H,33,38)(H,34,39)

AuxInfo 1/1/N:7,6,13,14,15,16,17,18,8,9,10,11,19,20,21,22,23,24,26,25,29,28,31,32,30,27,12,1,2,3,4,5,33,34,35,37,36,38,39,40,41,42,43,45,44,47,46,49,51,50,48/F:m/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s8;s4s9;s5;;;s13;s14;s13;s14;s15;s16;s17;s18;;s23;;;;s25;s26;s27;;s31;s1s20;s2s19;s3s21;s4s23;s5s22;d1;d2;d3;d4;d5;s35;s36;s37;s6s25;s7s26;s12s27;s24s31;s28s30;s29s32;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s43;s44;s45;/rC:;-5,3.4641,0;-1.5,-2.5981,0;-6.5,6.0622,0;2,6.9282,0;6.5,14.7224,0;-12.5,-2.5981,0;-.5,-.866,0;-5.5,4.3301,0;-1,-1.7321,0;-6,5.1962,0;2.5,7.7942,0;-4,0,0;1,3.4641,0;-4.5,.866,0;.5,2.5981,0;-3.5,-.866,0;1.5,4.3301,0;-5,1.7321,0;0,1.7321,0;-3,-1.7321,0;2,5.1962,0;-8,5.1962,0;-8.5,4.3301,0;5.5,12.9904,0;-11.5,-.866,0;3.5,9.5263,0;5,12.1244,0;-11,0,0;4,10.3923,0;-9.5,2.5981,0;-10,1.7321,0;-.5,.866,0;-5.5,2.5981,0;-2.5,-2.5981,0;-7.5,6.0622,0;2.5,6.0622,0;1,0,0;-4,3.4641,0;-1,-3.4641,0;-6,6.9282,0;1,6.9282,0;-3,-3.4641,0;-8,6.9282,0;3.5,6.0622,0;6,13.8564,0;-12,-1.732,0;3,8.6603,0;-9,3.4641,0;4.5,11.2583,0;-10.5,.866,0;6.067,14.9724,0;6.933,14.4724,0;6.75,15.1554,0;-12.067,-2.8481,0;-12.933,-2.3481,0;-12.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-5.933,4.0801,0;-5.067,4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.567,5.4462,0;-6.433,4.9462,0;2.067,8.0442,0;2.933,7.5442,0;-4.433,-.25,0;-3.567,.25,0;1.433,3.2141,0;.567,3.7141,0;-4.067,1.116,0;-4.933,.616,0;.933,2.3481,0;.067,2.8481,0;-3.933,-1.116,0;-3.067,-.616,0;1.933,4.0801,0;1.067,4.5801,0;-4.567,1.9821,0;-5.433,1.4821,0;.433,1.4821,0;-.433,1.9821,0;-3.433,-1.9821,0;-2.567,-1.4821,0;2.433,4.9462,0;1.567,5.4462,0;-8.433,5.4462,0;-7.567,4.9462,0;-8.067,4.0801,0;-8.933,4.5801,0;5.067,13.2404,0;5.933,12.7404,0;-11.067,-1.116,0;-11.933,-.616,0;3.933,9.2763,0;3.067,9.7763,0;5.433,11.8744,0;4.567,12.3744,0;-11.433,.25,0;-10.567,-.25,0;3.567,10.6423,0;4.433,10.1423,0;-9.933,2.8481,0;-9.067,2.3481,0;-9.567,1.4821,0;-10.433,1.9821,0;-1,.866,0;-6,2.5981,0;-3.5,-3.4641,0;-8.5,6.9282,0;3.75,5.6292,0;

Duplicates CHEMBL110837

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110837.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110837.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110837.sdf

Formula	C₃₂H₆₁N₅O₁₄
MW	739.86
InChIKey	LLHALQUAPYJCFS-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	43
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	19
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-1.75
logP	0.9142
PSA	235.2
MR	179.928
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.81468
PM7_Total_Energy_ev	-9815.44294
PM7_Electronic_Energy_ev	-116389.06144
PM7_Dipole_Debye	3.07393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	684.94
PM7_COSMO_Volue_cubic_ang	977.69
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	9.5
PM7_Global_Hardness_ev	4.75
PM7_Global_Softness_ev	0.21052631578947367
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.1875
PM7_Electrophilicity_ev	2.1287377894736843
OPENEYE_Name	~{N}'-hydroxy-~{N}-[5-[hydroxy-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentyl]-~{N}'-[5-[[4-[hydroxy-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-oxo-butanoyl]amino]pentyl]butanediamide
SMILES	C(=O)(CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCOCCOCCOC)O)O)NCCCCCN(C(=O)COCCOCCOC)O
Canonical_SMILES	COCCOCCOCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)COCCOCCOC)O)O)O
InChI	1/C32H61N5O14/c1-46-19-21-49-24-23-48-18-17-37(45)31(41)12-10-29(39)34-13-5-3-7-15-35(43)30(40)11-9-28(38)33-14-6-4-8-16-36(44)32(42)27-51-26-25-50-22-20-47-2/h43-45H,3-27H2,1-2H3,(H,33,38)(H,34,39)/f/h33-34H
InChI_3D	1S/C32H61N5O14/c1-46-19-21-49-24-23-48-18-17-37(45)31(41)12-10-29(39)34-13-5-3-7-15-35(43)30(40)11-9-28(38)33-14-6-4-8-16-36(44)32(42)27-51-26-25-50-22-20-47-2/h43-45H,3-27H2,1-2H3,(H,33,38)(H,34,39)
AuxInfo	1/1/N:7,6,13,14,15,16,17,18,8,9,10,11,19,20,21,22,23,24,26,25,29,28,31,32,30,27,12,1,2,3,4,5,33,34,35,37,36,38,39,40,41,42,43,45,44,47,46,49,51,50,48/F:m/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s8;s4s9;s5;;;s13;s14;s13;s14;s15;s16;s17;s18;;s23;;;;s25;s26;s27;;s31;s1s20;s2s19;s3s21;s4s23;s5s22;d1;d2;d3;d4;d5;s35;s36;s37;s6s25;s7s26;s12s27;s24s31;s28s30;s29s32;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s43;s44;s45;/rC:;-5,3.4641,0;-1.5,-2.5981,0;-6.5,6.0622,0;2,6.9282,0;6.5,14.7224,0;-12.5,-2.5981,0;-.5,-.866,0;-5.5,4.3301,0;-1,-1.7321,0;-6,5.1962,0;2.5,7.7942,0;-4,0,0;1,3.4641,0;-4.5,.866,0;.5,2.5981,0;-3.5,-.866,0;1.5,4.3301,0;-5,1.7321,0;0,1.7321,0;-3,-1.7321,0;2,5.1962,0;-8,5.1962,0;-8.5,4.3301,0;5.5,12.9904,0;-11.5,-.866,0;3.5,9.5263,0;5,12.1244,0;-11,0,0;4,10.3923,0;-9.5,2.5981,0;-10,1.7321,0;-.5,.866,0;-5.5,2.5981,0;-2.5,-2.5981,0;-7.5,6.0622,0;2.5,6.0622,0;1,0,0;-4,3.4641,0;-1,-3.4641,0;-6,6.9282,0;1,6.9282,0;-3,-3.4641,0;-8,6.9282,0;3.5,6.0622,0;6,13.8564,0;-12,-1.732,0;3,8.6603,0;-9,3.4641,0;4.5,11.2583,0;-10.5,.866,0;6.067,14.9724,0;6.933,14.4724,0;6.75,15.1554,0;-12.067,-2.8481,0;-12.933,-2.3481,0;-12.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-5.933,4.0801,0;-5.067,4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.567,5.4462,0;-6.433,4.9462,0;2.067,8.0442,0;2.933,7.5442,0;-4.433,-.25,0;-3.567,.25,0;1.433,3.2141,0;.567,3.7141,0;-4.067,1.116,0;-4.933,.616,0;.933,2.3481,0;.067,2.8481,0;-3.933,-1.116,0;-3.067,-.616,0;1.933,4.0801,0;1.067,4.5801,0;-4.567,1.9821,0;-5.433,1.4821,0;.433,1.4821,0;-.433,1.9821,0;-3.433,-1.9821,0;-2.567,-1.4821,0;2.433,4.9462,0;1.567,5.4462,0;-8.433,5.4462,0;-7.567,4.9462,0;-8.067,4.0801,0;-8.933,4.5801,0;5.067,13.2404,0;5.933,12.7404,0;-11.067,-1.116,0;-11.933,-.616,0;3.933,9.2763,0;3.067,9.7763,0;5.433,11.8744,0;4.567,12.3744,0;-11.433,.25,0;-10.567,-.25,0;3.567,10.6423,0;4.433,10.1423,0;-9.933,2.8481,0;-9.067,2.3481,0;-9.567,1.4821,0;-10.433,1.9821,0;-1,.866,0;-6,2.5981,0;-3.5,-3.4641,0;-8.5,6.9282,0;3.75,5.6292,0;
Duplicates	CHEMBL110837
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110837.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110837.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110837.sdf