CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106971_p0 (7406)

Formula C₁₆H₂₉N₅O₈

MW 419.43

InChIKey RZESKRXOCXWCFX-DUZZQYTKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -12.11

logP -2.58

PSA 179.82

MR 99.0328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.74667

PM7_Total_Energy_ev -5650.59054

PM7_Electronic_Energy_ev -48171.22208

PM7_Dipole_Debye 12.34785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 412.53

PM7_COSMO_Volue_cubic_ang 508.33

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.2495004449388207

OPENEYE_Name 2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxo-ethyl]amino]ethyl]amino]acetic acid

SMILES C(=O)(CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O)NC

Canonical_SMILES CNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O

InChI 1/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)/f/h17-18,24,26,28H

InChI_3D 1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)

AuxInfo 1/1/N:6,7,15,16,13,14,8,9,12,10,11,1,2,5,3,4,17,18,21,19,20,22,23,26,29,24,27,25,28/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27,28,29)/gE:(1,2)(4,5)/F:6,7,15,16,13,14,8,9,12,10,11,1,2,5,3,4,17,18,21,19,20,22,23,29,26,27,24,28,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(20,21)(22,23)(26,28)(27,29)/rA:58cCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;s1s6;s2s7;s8s10s13;s9s11s14;s12s15s16;d1;d2;d3;d4;d5;s3;s4;s5;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;s18;s27;s28;s29;/rC:;-3,-6.9282,0;-3,-1.7321,0;0,-8.6603,0;2.5,-4.3301,0;0,1.7321,0;-4.5,-6.0622,0;-.5,-.866,0;-2,-6.9282,0;-2,-1.7321,0;-.5,-7.7942,0;1.5,-4.3301,0;-.5,-2.5981,0;-.5,-6.0622,0;0,-3.4641,0;0,-5.1962,0;-.5,.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-1,-6.9282,0;.5,-4.3301,0;1,0,0;-3.5,-7.7942,0;-3.5,-2.5981,0;1,-8.6603,0;3,-3.4641,0;-3.5,-.866,0;-.5,-9.5263,0;3,-5.1962,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-5,-6.0622,0;-.933,-.616,0;-.067,-1.116,0;-2,-7.4282,0;-2,-6.4282,0;-2,-2.2321,0;-2,-1.2321,0;-.067,-7.5442,0;-.933,-8.0442,0;1.5,-3.8301,0;1.5,-4.8301,0;-.067,-2.3481,0;-.933,-2.8481,0;-.933,-5.8122,0;-.067,-6.3122,0;-.433,-3.7141,0;.433,-3.2141,0;.433,-5.4462,0;-.433,-4.9462,0;-1,.866,0;-3.25,-5.6292,0;-4,-.866,0;-.25,-9.9593,0;3.5,-5.1962,0;

Duplicates CHEMBL106971_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106971_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106971_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106971_p0.sdf

Formula	C₁₆H₂₉N₅O₈
MW	419.43
InChIKey	RZESKRXOCXWCFX-DUZZQYTKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-12.11
logP	-2.58
PSA	179.82
MR	99.0328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.74667
PM7_Total_Energy_ev	-5650.59054
PM7_Electronic_Energy_ev	-48171.22208
PM7_Dipole_Debye	12.34785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	412.53
PM7_COSMO_Volue_cubic_ang	508.33
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.2495004449388207
OPENEYE_Name	2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxo-ethyl]amino]ethyl]amino]acetic acid
SMILES	C(=O)(CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O)NC
Canonical_SMILES	CNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O
InChI	1/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)/f/h17-18,24,26,28H
InChI_3D	1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)
AuxInfo	1/1/N:6,7,15,16,13,14,8,9,12,10,11,1,2,5,3,4,17,18,21,19,20,22,23,26,29,24,27,25,28/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27,28,29)/gE:(1,2)(4,5)/F:6,7,15,16,13,14,8,9,12,10,11,1,2,5,3,4,17,18,21,19,20,22,23,29,26,27,24,28,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(20,21)(22,23)(26,28)(27,29)/rA:58cCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;s1s6;s2s7;s8s10s13;s9s11s14;s12s15s16;d1;d2;d3;d4;d5;s3;s4;s5;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;s18;s27;s28;s29;/rC:;-3,-6.9282,0;-3,-1.7321,0;0,-8.6603,0;2.5,-4.3301,0;0,1.7321,0;-4.5,-6.0622,0;-.5,-.866,0;-2,-6.9282,0;-2,-1.7321,0;-.5,-7.7942,0;1.5,-4.3301,0;-.5,-2.5981,0;-.5,-6.0622,0;0,-3.4641,0;0,-5.1962,0;-.5,.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-1,-6.9282,0;.5,-4.3301,0;1,0,0;-3.5,-7.7942,0;-3.5,-2.5981,0;1,-8.6603,0;3,-3.4641,0;-3.5,-.866,0;-.5,-9.5263,0;3,-5.1962,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-5,-6.0622,0;-.933,-.616,0;-.067,-1.116,0;-2,-7.4282,0;-2,-6.4282,0;-2,-2.2321,0;-2,-1.2321,0;-.067,-7.5442,0;-.933,-8.0442,0;1.5,-3.8301,0;1.5,-4.8301,0;-.067,-2.3481,0;-.933,-2.8481,0;-.933,-5.8122,0;-.067,-6.3122,0;-.433,-3.7141,0;.433,-3.2141,0;.433,-5.4462,0;-.433,-4.9462,0;-1,.866,0;-3.25,-5.6292,0;-4,-.866,0;-.25,-9.9593,0;3.5,-5.1962,0;
Duplicates	CHEMBL106971_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106971_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106971_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106971_p0.sdf