CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105706 (5921)

Formula C₄₃H₄₄N₆O₈

MW 772.86

InChIKey PPTCXWMBMZTNBJ-IBSZNFJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.7

logP 7.1006

PSA 212.96

MR 215.154

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.45083

PM7_Total_Energy_ev -9355.15834

PM7_Electronic_Energy_ev -122868.82506

PM7_Dipole_Debye 10.68779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -1.392

PM7_COSMO_Area_square_ang 599.02

PM7_COSMO_Volue_cubic_ang 936.45

PM7_Electron_Affinity_ev 1.392

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -5.125

PM7_Electronigativity_ev 5.125

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 3.518031743905706

OPENEYE_Name [5-[(8-hydroxyquinoline-7-carbonyl)amino]-2,2-bis[3-[(8-hydroxyquinoline-7-carbonyl)amino]propyl]pentyl] acetate

SMILES c1cc2ccc(c(c2nc1)O)C(=O)NCCCC(CCCNC(=O)c3ccc4cccnc4c3O)(CCCNC(=O)c5ccc6cccnc6c5O)COC(=O)C

Canonical_SMILES CC(=O)OCC(CCCNC(=O)c1ccc2c(c1O)nccc2)(CCCNC(=O)c1ccc2c(c1O)nccc2)CCCNC(=O)c1ccc2c(c1O)nccc2

InChI 1/C43H44N6O8/c1-27(50)57-26-43(17-5-23-47-40(54)31-14-11-28-8-2-20-44-34(28)37(31)51,18-6-24-48-41(55)32-15-12-29-9-3-21-45-35(29)38(32)52)19-7-25-49-42(56)33-16-13-30-10-4-22-46-36(30)39(33)53/h2-4,8-16,20-22,51-53H,5-7,17-19,23-26H2,1H3,(H,47,54)(H,48,55)(H,49,56)/f/h47-49H

InChI_3D 1S/C43H44N6O8/c1-27(50)57-26-43(17-5-23-47-40(54)31-14-11-28-8-2-20-44-34(28)37(31)51,18-6-24-48-41(55)32-15-12-29-9-3-21-45-35(29)38(32)52)19-7-25-49-42(56)33-16-13-30-10-4-22-46-36(30)39(33)53/h2-4,8-16,20-22,51-53H,5-7,17-19,23-26H2,1H3,(H,47,54)(H,48,55)(H,49,56)

AuxInfo 1/1/N:32,1,2,3,33,34,35,4,5,6,7,8,9,10,11,12,36,37,38,13,14,15,39,40,41,42,31,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,43,44,45,46,47,48,49,53,54,55,56,50,51,52,57/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25)(28,29,30)(31,32,33)(34,35,36)(37,38,39)(40,41,42)(44,45,46)(47,48,49)(51,52,53)(54,55,56)/gE:(1,2,3)/F:m/E:m/rA:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;d7;d8;d9;s1;s2;s3;s4s7;s5s8;s6s9;s10;s11;s12;d16;d17;d18;d19s22;d20s23;d21s24;s19;s20;s21;;s31;;;;s33;s34;s35;s33;s34;s35;;s36s37s38s42;d13s22;d14s23;d15s24;s28s39;s29s40;s30s41;d28;d29;d30;d31;s25;s26;s27;s31s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s47;s48;s49;s54;s55;s56;/rC:3.4805,-.0073,0;.7756,9.9691,0;-11.1797,-3.9821,0;2.6039,-.5053,0;-.2325,9.9561,0;-10.1716,-3.9691,0;.8707,-.4993,0;-1.7253,9.0754,0;-8.6788,-3.0884,0;;-2.2245,8.2047,0;-8.1796,-2.2177,0;3.4848,1.0014,0;1.2889,9.1007,0;-11.693,-3.1137,0;1.7371,0,0;-.7253,9.0822,0;-9.6788,-3.0952,0;0,1.0089,0;-1.7149,7.334,0;-8.6892,-1.347,0;1.7414,1.0089,0;-.212,8.2136,0;-10.1921,-2.2266,0;.8707,1.5185,0;-.706,7.334,0;-9.6981,-1.347,0;-.8675,1.5063,0;-2.2123,6.4665,0;-8.1918,-.4795,0;-6.94,4.9884,0;-7.8075,5.4858,0;-3.467,1.9986,0;-4.2072,4.7285,0;-6.1969,1.2585,0;-4.3346,2.4961,0;-4.7046,3.861,0;-5.6995,2.126,0;-2.5995,1.5012,0;-3.7098,5.596,0;-6.6944,.391,0;-6.0696,3.4909,0;-5.2021,2.9935,0;2.6125,1.5125,0;.7942,8.219,0;-11.1983,-2.232,0;-1.732,1.0038,0;-3.2123,6.4635,0;-7.1918,-.4765,0;-.8705,2.5063,0;-1.7098,5.6019,0;-8.6943,.3851,0;-6.0755,5.4909,0;.8707,2.5185,0;-.2009,6.4709,0;-10.2032,-.4839,0;-6.9371,3.9884,0;3.9121,-.2597,0;1.0206,10.4049,0;-11.4247,-4.418,0;2.6011,-1.0053,0;-.4874,10.3862,0;-9.9167,-4.3992,0;.8712,-.9993,0;-1.9774,9.5072,0;-8.4267,-3.5202,0;-.4326,-.2506,0;-2.7245,8.2025,0;-7.6796,-2.2155,0;3.9191,1.2491,0;1.7888,9.1063,0;-12.1929,-3.1193,0;-7.5588,5.9195,0;-8.0562,5.052,0;-8.2413,5.7345,0;-3.2183,2.4324,0;-3.7158,1.5649,0;-3.7734,4.4798,0;-4.6409,4.9772,0;-6.6307,1.5072,0;-5.7632,1.0098,0;-4.0858,2.9298,0;-4.5833,2.0623,0;-5.1384,4.1097,0;-4.2709,3.6123,0;-5.2657,1.8773,0;-6.1332,2.3747,0;-2.3508,1.935,0;-2.8483,1.0675,0;-3.276,5.3473,0;-4.1435,5.8447,0;-7.1281,.6397,0;-6.2606,.1423,0;-5.8208,3.9247,0;-6.3183,3.0572,0;-1.7306,.5038,0;-3.4636,6.8958,0;-6.9405,-.9088,0;.4377,2.7685,0;-.4483,6.0364,0;-9.9558,-.0494,0;

Duplicates CHEMBL105706

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105706.sdf

Formula	C₄₃H₄₄N₆O₈
MW	772.86
InChIKey	PPTCXWMBMZTNBJ-IBSZNFJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.7
logP	7.1006
PSA	212.96
MR	215.154
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.45083
PM7_Total_Energy_ev	-9355.15834
PM7_Electronic_Energy_ev	-122868.82506
PM7_Dipole_Debye	10.68779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-1.392
PM7_COSMO_Area_square_ang	599.02
PM7_COSMO_Volue_cubic_ang	936.45
PM7_Electron_Affinity_ev	1.392
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-5.125
PM7_Electronigativity_ev	5.125
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	3.518031743905706
OPENEYE_Name	[5-[(8-hydroxyquinoline-7-carbonyl)amino]-2,2-bis[3-[(8-hydroxyquinoline-7-carbonyl)amino]propyl]pentyl] acetate
SMILES	c1cc2ccc(c(c2nc1)O)C(=O)NCCCC(CCCNC(=O)c3ccc4cccnc4c3O)(CCCNC(=O)c5ccc6cccnc6c5O)COC(=O)C
Canonical_SMILES	CC(=O)OCC(CCCNC(=O)c1ccc2c(c1O)nccc2)(CCCNC(=O)c1ccc2c(c1O)nccc2)CCCNC(=O)c1ccc2c(c1O)nccc2
InChI	1/C43H44N6O8/c1-27(50)57-26-43(17-5-23-47-40(54)31-14-11-28-8-2-20-44-34(28)37(31)51,18-6-24-48-41(55)32-15-12-29-9-3-21-45-35(29)38(32)52)19-7-25-49-42(56)33-16-13-30-10-4-22-46-36(30)39(33)53/h2-4,8-16,20-22,51-53H,5-7,17-19,23-26H2,1H3,(H,47,54)(H,48,55)(H,49,56)/f/h47-49H
InChI_3D	1S/C43H44N6O8/c1-27(50)57-26-43(17-5-23-47-40(54)31-14-11-28-8-2-20-44-34(28)37(31)51,18-6-24-48-41(55)32-15-12-29-9-3-21-45-35(29)38(32)52)19-7-25-49-42(56)33-16-13-30-10-4-22-46-36(30)39(33)53/h2-4,8-16,20-22,51-53H,5-7,17-19,23-26H2,1H3,(H,47,54)(H,48,55)(H,49,56)
AuxInfo	1/1/N:32,1,2,3,33,34,35,4,5,6,7,8,9,10,11,12,36,37,38,13,14,15,39,40,41,42,31,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,43,44,45,46,47,48,49,53,54,55,56,50,51,52,57/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25)(28,29,30)(31,32,33)(34,35,36)(37,38,39)(40,41,42)(44,45,46)(47,48,49)(51,52,53)(54,55,56)/gE:(1,2,3)/F:m/E:m/rA:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;d7;d8;d9;s1;s2;s3;s4s7;s5s8;s6s9;s10;s11;s12;d16;d17;d18;d19s22;d20s23;d21s24;s19;s20;s21;;s31;;;;s33;s34;s35;s33;s34;s35;;s36s37s38s42;d13s22;d14s23;d15s24;s28s39;s29s40;s30s41;d28;d29;d30;d31;s25;s26;s27;s31s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s47;s48;s49;s54;s55;s56;/rC:3.4805,-.0073,0;.7756,9.9691,0;-11.1797,-3.9821,0;2.6039,-.5053,0;-.2325,9.9561,0;-10.1716,-3.9691,0;.8707,-.4993,0;-1.7253,9.0754,0;-8.6788,-3.0884,0;;-2.2245,8.2047,0;-8.1796,-2.2177,0;3.4848,1.0014,0;1.2889,9.1007,0;-11.693,-3.1137,0;1.7371,0,0;-.7253,9.0822,0;-9.6788,-3.0952,0;0,1.0089,0;-1.7149,7.334,0;-8.6892,-1.347,0;1.7414,1.0089,0;-.212,8.2136,0;-10.1921,-2.2266,0;.8707,1.5185,0;-.706,7.334,0;-9.6981,-1.347,0;-.8675,1.5063,0;-2.2123,6.4665,0;-8.1918,-.4795,0;-6.94,4.9884,0;-7.8075,5.4858,0;-3.467,1.9986,0;-4.2072,4.7285,0;-6.1969,1.2585,0;-4.3346,2.4961,0;-4.7046,3.861,0;-5.6995,2.126,0;-2.5995,1.5012,0;-3.7098,5.596,0;-6.6944,.391,0;-6.0696,3.4909,0;-5.2021,2.9935,0;2.6125,1.5125,0;.7942,8.219,0;-11.1983,-2.232,0;-1.732,1.0038,0;-3.2123,6.4635,0;-7.1918,-.4765,0;-.8705,2.5063,0;-1.7098,5.6019,0;-8.6943,.3851,0;-6.0755,5.4909,0;.8707,2.5185,0;-.2009,6.4709,0;-10.2032,-.4839,0;-6.9371,3.9884,0;3.9121,-.2597,0;1.0206,10.4049,0;-11.4247,-4.418,0;2.6011,-1.0053,0;-.4874,10.3862,0;-9.9167,-4.3992,0;.8712,-.9993,0;-1.9774,9.5072,0;-8.4267,-3.5202,0;-.4326,-.2506,0;-2.7245,8.2025,0;-7.6796,-2.2155,0;3.9191,1.2491,0;1.7888,9.1063,0;-12.1929,-3.1193,0;-7.5588,5.9195,0;-8.0562,5.052,0;-8.2413,5.7345,0;-3.2183,2.4324,0;-3.7158,1.5649,0;-3.7734,4.4798,0;-4.6409,4.9772,0;-6.6307,1.5072,0;-5.7632,1.0098,0;-4.0858,2.9298,0;-4.5833,2.0623,0;-5.1384,4.1097,0;-4.2709,3.6123,0;-5.2657,1.8773,0;-6.1332,2.3747,0;-2.3508,1.935,0;-2.8483,1.0675,0;-3.276,5.3473,0;-4.1435,5.8447,0;-7.1281,.6397,0;-6.2606,.1423,0;-5.8208,3.9247,0;-6.3183,3.0572,0;-1.7306,.5038,0;-3.4636,6.8958,0;-6.9405,-.9088,0;.4377,2.7685,0;-.4483,6.0364,0;-9.9558,-.0494,0;
Duplicates	CHEMBL105706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105706.sdf