CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106109 (6411)

Formula C₂₈H₃₆N₂O₁₀

MW 560.6

InChIKey IKOXRHVKSOJWLA-XUATVXSENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 21

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.71

logP 3.8352

PSA 169.72

MR 144.187

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.69714

PM7_Total_Energy_ev -7251.8179

PM7_Electronic_Energy_ev -70284.12257

PM7_Dipole_Debye 2.14766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 538.44

PM7_COSMO_Volue_cubic_ang 679.63

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 2.797104544411292

OPENEYE_Name 2-[4-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenoxy]acetic acid

SMILES c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)OCC(=O)O)NC(=O)OC(C)(C)C)C(=O)OC)O

Canonical_SMILES COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)OCC(=O)O)NC(=O)OC(C)(C)C)cccc1O

InChI 1/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/f/h29-30,32H

InChI_3D 1S/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/t20-/m0/s1

AuxInfo 1/1/N:17,18,19,20,23,24,1,4,5,2,3,6,7,25,26,21,22,9,10,27,11,12,15,8,14,13,16,28,29,30,35,33,36,32,31,34,39,38,37,40/E:(1,2,3)(10,11)(12,13)(32,33)/F:17,18,19,20,23,24,1,4,5,2,3,6,7,25,26,21,22,9,10,27,11,12,15,8,14,13,16,28,29,30,35,36,33,32,31,34,39,38,37,40/E:(1,2,3)(10,11)(12,13)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s6d7;s4d8;d5s8;s8;;;;;;;;s9;s15;;s23;s23;s24;s14s21;s17s18s19;s14s25;s16s27;d13;d14;d15;d16;s11;s15;s10s22;s12s26;s13s20;s16s28;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s35;s36;/rC:-.8675,.4975,0;-6.5557,8.3905,0;-5.0532,7.523,0;;-.8675,1.5027,0;-6.0531,9.2611,0;-4.5506,8.3936,0;.8675,1.5027,0;-6.0532,7.5259,0;-5.048,9.267,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-5.1962,5.0104,0;-5.548,11.8651,0;-7.5622,4.6444,0;-10.0622,3.7783,0;-9.0622,4.7783,0;-9.0622,2.7783,0;2.6054,3.4976,0;-6.9282,6.0104,0;-5.048,10.9991,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-6.0622,5.5104,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;2.5995,1.4976,0;-5.1962,4.0104,0;-5.048,12.7311,0;-8.0622,5.5104,0;1.7328,-.0038,0;-6.548,11.8651,0;-4.548,10.133,0;0,3.0104,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-7.0557,8.3898,0;-4.8038,7.0897,0;0,-.5,0;-1.3012,1.7514,0;-6.3044,9.6933,0;-4.0506,8.3921,0;-10.0622,3.2783,0;-10.0622,4.2783,0;-10.5622,3.7783,0;-9.5622,4.7783,0;-8.5622,4.7783,0;-9.0622,5.2783,0;-8.5622,2.7783,0;-9.5622,2.7783,0;-9.0622,2.2783,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-7.1782,5.5774,0;-7.3612,6.2604,0;-4.615,11.2491,0;-5.481,10.7491,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-6.798,12.2981,0;

Duplicates CHEMBL106109

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106109.sdf

Formula	C₂₈H₃₆N₂O₁₀
MW	560.6
InChIKey	IKOXRHVKSOJWLA-XUATVXSENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	21
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.71
logP	3.8352
PSA	169.72
MR	144.187
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.69714
PM7_Total_Energy_ev	-7251.8179
PM7_Electronic_Energy_ev	-70284.12257
PM7_Dipole_Debye	2.14766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	538.44
PM7_COSMO_Volue_cubic_ang	679.63
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	2.797104544411292
OPENEYE_Name	2-[4-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenoxy]acetic acid
SMILES	c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)OCC(=O)O)NC(=O)OC(C)(C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)OCC(=O)O)NC(=O)OC(C)(C)C)cccc1O
InChI	1/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/f/h29-30,32H
InChI_3D	1S/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/t20-/m0/s1
AuxInfo	1/1/N:17,18,19,20,23,24,1,4,5,2,3,6,7,25,26,21,22,9,10,27,11,12,15,8,14,13,16,28,29,30,35,33,36,32,31,34,39,38,37,40/E:(1,2,3)(10,11)(12,13)(32,33)/F:17,18,19,20,23,24,1,4,5,2,3,6,7,25,26,21,22,9,10,27,11,12,15,8,14,13,16,28,29,30,35,36,33,32,31,34,39,38,37,40/E:(1,2,3)(10,11)(12,13)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s6d7;s4d8;d5s8;s8;;;;;;;;s9;s15;;s23;s23;s24;s14s21;s17s18s19;s14s25;s16s27;d13;d14;d15;d16;s11;s15;s10s22;s12s26;s13s20;s16s28;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s35;s36;/rC:-.8675,.4975,0;-6.5557,8.3905,0;-5.0532,7.523,0;;-.8675,1.5027,0;-6.0531,9.2611,0;-4.5506,8.3936,0;.8675,1.5027,0;-6.0532,7.5259,0;-5.048,9.267,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-5.1962,5.0104,0;-5.548,11.8651,0;-7.5622,4.6444,0;-10.0622,3.7783,0;-9.0622,4.7783,0;-9.0622,2.7783,0;2.6054,3.4976,0;-6.9282,6.0104,0;-5.048,10.9991,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-6.0622,5.5104,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;2.5995,1.4976,0;-5.1962,4.0104,0;-5.048,12.7311,0;-8.0622,5.5104,0;1.7328,-.0038,0;-6.548,11.8651,0;-4.548,10.133,0;0,3.0104,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-7.0557,8.3898,0;-4.8038,7.0897,0;0,-.5,0;-1.3012,1.7514,0;-6.3044,9.6933,0;-4.0506,8.3921,0;-10.0622,3.2783,0;-10.0622,4.2783,0;-10.5622,3.7783,0;-9.5622,4.7783,0;-8.5622,4.7783,0;-9.0622,5.2783,0;-8.5622,2.7783,0;-9.5622,2.7783,0;-9.0622,2.2783,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-7.1782,5.5774,0;-7.3612,6.2604,0;-4.615,11.2491,0;-5.481,10.7491,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-6.798,12.2981,0;
Duplicates	CHEMBL106109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106109.sdf