CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109688_s0_p0 (10429)

Formula C₂₈H₃₂N₆O₆

MW 548.6

InChIKey YZCTVSZADODOOS-ODDWPRBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.51

logP 1.8334

PSA 154.43

MR 161.569

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.83913

PM7_Total_Energy_ev -6757.29782

PM7_Electronic_Energy_ev -59072.18317

PM7_Dipole_Debye 4.60913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 564.34

PM7_COSMO_Volue_cubic_ang 629.67

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 3.403373623011016

OPENEYE_Name 2-[4-[2-[4-(2-oxo-2-piperazin-1-yl-ethoxy)phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine

SMILES c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCNCC5

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccc(cc1)OCC(=O)N1CCNCC1

InChI 1/C28H32N6O6/c29-27(30)19-1-6-23-20(15-19)16-24(40-23)28(37)34-13-11-33(12-14-34)26(36)18-39-22-4-2-21(3-5-22)38-17-25(35)32-9-7-31-8-10-32/h1-6,15-16,31H,7-14,17-18H2,(H3,29,30)/f/h29H,30H2

InChI_3D 1S/C28H32N6O6/c29-27(30)19-1-6-23-20(15-19)16-24(40-23)28(37)34-13-11-33(12-14-34)26(36)18-39-22-4-2-21(3-5-22)38-17-25(35)32-9-7-31-8-10-32/h1-6,15-16,31H,7-14,17-18H2,(H3,29,30)

AuxInfo 1/1/N:1,3,4,5,6,2,19,20,23,24,25,26,21,22,7,8,27,28,10,9,12,13,11,14,17,18,15,16,29,34,30,32,33,31,36,37,35,39,40,38/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(29,30)/F:m/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7s8;s1d7;s2d9;s3d4;s5d6;d8;s10;s14;;;;;;;s19;s20;s21;s22;s17;s18;w15;s19s20;s16s21s22;s17s23s24;s18s25s26;s15;d16;d17;d18;s11s14;s12s27;s13s28;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s34;s34;/rC:11.768,8.2243,0;11.2703,7.3504,0;4.3301,3.5151,0;3.4626,2.0126,0;5.2006,3.0125,0;4.3331,1.51,0;10.2646,9.0925,0;8.776,8.0192,0;9.7611,8.2285,0;11.2652,9.0954,0;10.2646,7.3564,0;3.4655,3.0126,0;5.2065,2.0074,0;8.6706,7.0176,0;11.764,9.9621,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;;1.7348,0,0;8.672,5.02,0;6.9372,5.02,0;0,1.0051,0;1.7348,1.0051,0;8.672,4.0149,0;6.9372,4.0149,0;1.7334,3.0126,0;6.9386,2.0074,0;12.764,9.9635,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;11.2628,10.8274,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;9.5906,6.6081,0;2.5995,3.5126,0;6.0726,1.5074,0;12.268,8.2257,0;11.5203,6.9173,0;4.3293,4.0151,0;3.0292,1.7632,0;5.6329,3.2638,0;4.3316,1.01,0;10.0148,9.5257,0;8.4044,8.3538,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;8.8422,5.4902,0;9.1645,4.9336,0;6.4447,4.9336,0;6.7671,5.4902,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.1642,4.1027,0;8.8448,3.5457,0;6.7644,3.5457,0;6.445,4.1027,0;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;13.0134,10.3968,0;.8674,-.9976,0;10.7628,10.8267,0;11.5122,11.2608,0;

Duplicates CHEMBL109688_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109688_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109688_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109688_s0_p0.sdf

Formula	C₂₈H₃₂N₆O₆
MW	548.6
InChIKey	YZCTVSZADODOOS-ODDWPRBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.51
logP	1.8334
PSA	154.43
MR	161.569
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.83913
PM7_Total_Energy_ev	-6757.29782
PM7_Electronic_Energy_ev	-59072.18317
PM7_Dipole_Debye	4.60913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	564.34
PM7_COSMO_Volue_cubic_ang	629.67
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	3.403373623011016
OPENEYE_Name	2-[4-[2-[4-(2-oxo-2-piperazin-1-yl-ethoxy)phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCNCC5
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccc(cc1)OCC(=O)N1CCNCC1
InChI	1/C28H32N6O6/c29-27(30)19-1-6-23-20(15-19)16-24(40-23)28(37)34-13-11-33(12-14-34)26(36)18-39-22-4-2-21(3-5-22)38-17-25(35)32-9-7-31-8-10-32/h1-6,15-16,31H,7-14,17-18H2,(H3,29,30)/f/h29H,30H2
InChI_3D	1S/C28H32N6O6/c29-27(30)19-1-6-23-20(15-19)16-24(40-23)28(37)34-13-11-33(12-14-34)26(36)18-39-22-4-2-21(3-5-22)38-17-25(35)32-9-7-31-8-10-32/h1-6,15-16,31H,7-14,17-18H2,(H3,29,30)
AuxInfo	1/1/N:1,3,4,5,6,2,19,20,23,24,25,26,21,22,7,8,27,28,10,9,12,13,11,14,17,18,15,16,29,34,30,32,33,31,36,37,35,39,40,38/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(29,30)/F:m/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7s8;s1d7;s2d9;s3d4;s5d6;d8;s10;s14;;;;;;;s19;s20;s21;s22;s17;s18;w15;s19s20;s16s21s22;s17s23s24;s18s25s26;s15;d16;d17;d18;s11s14;s12s27;s13s28;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s34;s34;/rC:11.768,8.2243,0;11.2703,7.3504,0;4.3301,3.5151,0;3.4626,2.0126,0;5.2006,3.0125,0;4.3331,1.51,0;10.2646,9.0925,0;8.776,8.0192,0;9.7611,8.2285,0;11.2652,9.0954,0;10.2646,7.3564,0;3.4655,3.0126,0;5.2065,2.0074,0;8.6706,7.0176,0;11.764,9.9621,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;;1.7348,0,0;8.672,5.02,0;6.9372,5.02,0;0,1.0051,0;1.7348,1.0051,0;8.672,4.0149,0;6.9372,4.0149,0;1.7334,3.0126,0;6.9386,2.0074,0;12.764,9.9635,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;11.2628,10.8274,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;9.5906,6.6081,0;2.5995,3.5126,0;6.0726,1.5074,0;12.268,8.2257,0;11.5203,6.9173,0;4.3293,4.0151,0;3.0292,1.7632,0;5.6329,3.2638,0;4.3316,1.01,0;10.0148,9.5257,0;8.4044,8.3538,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;8.8422,5.4902,0;9.1645,4.9336,0;6.4447,4.9336,0;6.7671,5.4902,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.1642,4.1027,0;8.8448,3.5457,0;6.7644,3.5457,0;6.445,4.1027,0;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;13.0134,10.3968,0;.8674,-.9976,0;10.7628,10.8267,0;11.5122,11.2608,0;
Duplicates	CHEMBL109688_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109688_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109688_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109688_s0_p0.sdf