CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111009_p7 (11932)

Formula C₂₁H₄₀N₇O₉

MW 534.59

InChIKey KAMKMPTUWHSYOD-VPXZDCQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 16

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.43

logP -2.724

PSA 213.36

MR 127.696

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.63615

PM7_Total_Energy_ev -7072.98747

PM7_Electronic_Energy_ev -72677.61727

PM7_Dipole_Debye 10.84515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.41

PM7_LUMO_Energy_ev -3.343

PM7_COSMO_Area_square_ang 479.73

PM7_COSMO_Volue_cubic_ang 656.32

PM7_Electron_Affinity_ev 3.343

PM7_Ionization_Energy_ev 11.41

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -7.3765

PM7_Electronigativity_ev 7.3765

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 6.745103787033593

OPENEYE_Name tris[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxo-ethyl]ammonium

SMILES C(=O)(C)N(CCCNC(=O)C[NH+](CC(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O)O

Canonical_SMILES ON(C(=O)C)CCCNC(=O)C[NH+](CC(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O

InChI 1/C21H39N7O9/c1-16(29)26(35)10-4-7-22-19(32)13-25(14-20(33)23-8-5-11-27(36)17(2)30)15-21(34)24-9-6-12-28(37)18(3)31/h35-37H,4-15H2,1-3H3,(H,22,32)(H,23,33)(H,24,34)/p+1/fC21H40N7O9/h22-25H/q+1

InChI_3D 1S/C21H39N7O9/c1-16(29)26(35)10-4-7-22-19(32)13-25(14-20(33)23-8-5-11-27(36)17(2)30)15-21(34)24-9-6-12-28(37)18(3)31/h35-37H,4-15H2,1-3H3,(H,22,32)(H,23,33)(H,24,34)/p+1

AuxInfo 1/1/N:7,8,9,13,14,15,16,17,18,19,20,21,10,11,12,1,2,3,4,5,6,22,23,24,28,25,26,27,29,30,31,32,33,34,35,36,37/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(26,27,28)(29,30,31)(32,33,34)(35,36,37)/gE:(1,2,3)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;;;;s13;s14;s15;s13;s14;s15;s4s16;s5s17;s6s18;s1s19;s2s20;s3s21;s10s11s12;d1;d2;d3;d4;d5;d6;s25;s26;s27;s7;s7;s7;s8;s8;s8;s9;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;s23;s24;s35;s36;s37;s28;/rC:;9.5622,2.5622,0;-2.5622,9.5622,0;2.5,4.3301,0;5.2321,5.0622,0;1.768,7.0622,0;-.5,-.866,0;9.5622,3.5622,0;-2.5622,8.5622,0;3,5.1962,0;4.366,5.5622,0;2.634,6.5622,0;.5,2.5981,0;6.9641,3.0622,0;.0359,9.0622,0;1,3.4641,0;6.0981,3.5622,0;.9019,8.5622,0;0,1.7321,0;7.8301,2.5622,0;-.8301,9.5622,0;1.5,4.3301,0;5.2321,4.0622,0;1.768,8.0622,0;-.5,.866,0;8.6962,2.0622,0;-1.6962,10.0622,0;3.5,6.0622,0;1,0,0;10.4282,2.0622,0;-3.4282,10.0622,0;3,3.4641,0;6.0981,5.5622,0;.9019,6.5622,0;-1.5,.866,0;8.6962,1.0622,0;-1.6962,11.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;10.0622,3.5622,0;9.0622,3.5622,0;9.5622,4.0622,0;-3.0622,8.5622,0;-2.0622,8.5622,0;-2.5622,8.0622,0;3.433,4.9462,0;2.567,5.4462,0;4.616,5.9952,0;4.116,5.1292,0;2.384,6.1292,0;2.884,6.9952,0;.067,2.8481,0;.933,2.3481,0;6.7141,2.6292,0;7.2141,3.4952,0;.2859,9.4952,0;-.2141,8.6292,0;1.433,3.2141,0;.567,3.7141,0;6.3481,3.9952,0;5.8481,3.1292,0;.6519,8.1292,0;1.1519,8.9952,0;-.433,1.9821,0;.433,1.4821,0;7.5801,2.1292,0;8.0801,2.9952,0;-.5801,9.9952,0;-1.0801,9.1292,0;1.25,4.7631,0;4.799,3.8122,0;2.201,8.3122,0;-1.75,1.299,0;8.2631,.8122,0;-1.2631,11.3122,0;3.75,6.4952,0;

Duplicates CHEMBL111009_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p7.sdf

Formula	C₂₁H₄₀N₇O₉
MW	534.59
InChIKey	KAMKMPTUWHSYOD-VPXZDCQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	16
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.43
logP	-2.724
PSA	213.36
MR	127.696
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.63615
PM7_Total_Energy_ev	-7072.98747
PM7_Electronic_Energy_ev	-72677.61727
PM7_Dipole_Debye	10.84515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.41
PM7_LUMO_Energy_ev	-3.343
PM7_COSMO_Area_square_ang	479.73
PM7_COSMO_Volue_cubic_ang	656.32
PM7_Electron_Affinity_ev	3.343
PM7_Ionization_Energy_ev	11.41
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-7.3765
PM7_Electronigativity_ev	7.3765
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	6.745103787033593
OPENEYE_Name	tris[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxo-ethyl]ammonium
SMILES	C(=O)(C)N(CCCNC(=O)C[NH+](CC(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O)O
Canonical_SMILES	ON(C(=O)C)CCCNC(=O)C[NH+](CC(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O
InChI	1/C21H39N7O9/c1-16(29)26(35)10-4-7-22-19(32)13-25(14-20(33)23-8-5-11-27(36)17(2)30)15-21(34)24-9-6-12-28(37)18(3)31/h35-37H,4-15H2,1-3H3,(H,22,32)(H,23,33)(H,24,34)/p+1/fC21H40N7O9/h22-25H/q+1
InChI_3D	1S/C21H39N7O9/c1-16(29)26(35)10-4-7-22-19(32)13-25(14-20(33)23-8-5-11-27(36)17(2)30)15-21(34)24-9-6-12-28(37)18(3)31/h35-37H,4-15H2,1-3H3,(H,22,32)(H,23,33)(H,24,34)/p+1
AuxInfo	1/1/N:7,8,9,13,14,15,16,17,18,19,20,21,10,11,12,1,2,3,4,5,6,22,23,24,28,25,26,27,29,30,31,32,33,34,35,36,37/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(26,27,28)(29,30,31)(32,33,34)(35,36,37)/gE:(1,2,3)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;;;;s13;s14;s15;s13;s14;s15;s4s16;s5s17;s6s18;s1s19;s2s20;s3s21;s10s11s12;d1;d2;d3;d4;d5;d6;s25;s26;s27;s7;s7;s7;s8;s8;s8;s9;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;s23;s24;s35;s36;s37;s28;/rC:;9.5622,2.5622,0;-2.5622,9.5622,0;2.5,4.3301,0;5.2321,5.0622,0;1.768,7.0622,0;-.5,-.866,0;9.5622,3.5622,0;-2.5622,8.5622,0;3,5.1962,0;4.366,5.5622,0;2.634,6.5622,0;.5,2.5981,0;6.9641,3.0622,0;.0359,9.0622,0;1,3.4641,0;6.0981,3.5622,0;.9019,8.5622,0;0,1.7321,0;7.8301,2.5622,0;-.8301,9.5622,0;1.5,4.3301,0;5.2321,4.0622,0;1.768,8.0622,0;-.5,.866,0;8.6962,2.0622,0;-1.6962,10.0622,0;3.5,6.0622,0;1,0,0;10.4282,2.0622,0;-3.4282,10.0622,0;3,3.4641,0;6.0981,5.5622,0;.9019,6.5622,0;-1.5,.866,0;8.6962,1.0622,0;-1.6962,11.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;10.0622,3.5622,0;9.0622,3.5622,0;9.5622,4.0622,0;-3.0622,8.5622,0;-2.0622,8.5622,0;-2.5622,8.0622,0;3.433,4.9462,0;2.567,5.4462,0;4.616,5.9952,0;4.116,5.1292,0;2.384,6.1292,0;2.884,6.9952,0;.067,2.8481,0;.933,2.3481,0;6.7141,2.6292,0;7.2141,3.4952,0;.2859,9.4952,0;-.2141,8.6292,0;1.433,3.2141,0;.567,3.7141,0;6.3481,3.9952,0;5.8481,3.1292,0;.6519,8.1292,0;1.1519,8.9952,0;-.433,1.9821,0;.433,1.4821,0;7.5801,2.1292,0;8.0801,2.9952,0;-.5801,9.9952,0;-1.0801,9.1292,0;1.25,4.7631,0;4.799,3.8122,0;2.201,8.3122,0;-1.75,1.299,0;8.2631,.8122,0;-1.2631,11.3122,0;3.75,6.4952,0;
Duplicates	CHEMBL111009_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111009_p7.sdf