CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106861_p0 (7277)

Formula C₁₄H₂₅N₃O₈

MW 363.37

InChIKey OCYSGXONRQDIPQ-JXKDJQNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -13.55

logP -1.7493

PSA 158.92

MR 85.1872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.33839

PM7_Total_Energy_ev -4978.29116

PM7_Electronic_Energy_ev -36633.16744

PM7_Dipole_Debye 8.04445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev 0.571

PM7_COSMO_Area_square_ang 389.65

PM7_COSMO_Volue_cubic_ang 439.79

PM7_Electron_Affinity_ev -0.571

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 9.562

PM7_Global_Hardness_ev 4.781

PM7_Global_Softness_ev 0.20916126333403054

PM7_Chemical_Potential_ev -4.21

PM7_Electronigativity_ev 4.21

PM7_Back_Donation_Energy_ev -1.19525

PM7_Electrophilicity_ev 1.8535975737293453

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

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

Canonical_SMILES CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI 1/C14H25N3O8/c1-2-15(3-5-16(7-11(18)19)8-12(20)21)4-6-17(9-13(22)23)10-14(24)25/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/f/h18,20,22,24H

InChI_3D 1S/C14H25N3O8/c1-2-15(3-5-16(7-11(18)19)8-12(20)21)4-6-17(9-13(22)23)10-14(24)25/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)

AuxInfo 1/1/N:5,10,13,14,11,12,6,7,8,9,1,2,3,4,17,15,16,18,22,19,23,20,24,21,25/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19,20,21,22,23,24,25)/gE:(1,2,3,4)/F:5,10,13,14,11,12,6,7,8,9,1,2,3,4,17,15,16,22,18,23,19,24,20,25,21/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,20,22,24)(19,21,23,25)/rA:50nCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s7s11;s8s9s12;s10s13s14;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s22;s23;s24;s25;/rC:;0,-3.4641,0;-4.5,-6.0622,0;-7.5,-4.3301,0;-5,0,0;-.5,-.866,0;-.5,-2.5981,0;-5,-5.1962,0;-6.5,-4.3301,0;-4.5,-.866,0;-2,-1.7321,0;-5,-3.4641,0;-3,-1.7321,0;-4.5,-2.5981,0;-1,-1.7321,0;-5.5,-4.3301,0;-4,-1.7321,0;1,0,0;-.5,-4.3301,0;-5,-6.9282,0;-8,-3.4641,0;-.5,.866,0;1,-3.4641,0;-3.5,-6.0622,0;-8,-5.1962,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-5.433,-5.4462,0;-4.567,-4.9462,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-4.067,-.616,0;-4.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-3,-2.2321,0;-3,-1.2321,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-.25,1.299,0;1.25,-3.8971,0;-3.25,-6.4952,0;-8.5,-5.1962,0;

Duplicates CHEMBL106861_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p0.sdf

Formula	C₁₄H₂₅N₃O₈
MW	363.37
InChIKey	OCYSGXONRQDIPQ-JXKDJQNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-13.55
logP	-1.7493
PSA	158.92
MR	85.1872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.33839
PM7_Total_Energy_ev	-4978.29116
PM7_Electronic_Energy_ev	-36633.16744
PM7_Dipole_Debye	8.04445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	0.571
PM7_COSMO_Area_square_ang	389.65
PM7_COSMO_Volue_cubic_ang	439.79
PM7_Electron_Affinity_ev	-0.571
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	9.562
PM7_Global_Hardness_ev	4.781
PM7_Global_Softness_ev	0.20916126333403054
PM7_Chemical_Potential_ev	-4.21
PM7_Electronigativity_ev	4.21
PM7_Back_Donation_Energy_ev	-1.19525
PM7_Electrophilicity_ev	1.8535975737293453
OPENEYE_Name	2-[2-[2-[bis(carboxymethyl)amino]ethyl-ethyl-amino]ethyl-(carboxymethyl)amino]acetic acid
SMILES	C(=O)(CN(CC(=O)O)CCN(CC)CCN(CC(=O)O)CC(=O)O)O
Canonical_SMILES	CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C14H25N3O8/c1-2-15(3-5-16(7-11(18)19)8-12(20)21)4-6-17(9-13(22)23)10-14(24)25/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/f/h18,20,22,24H
InChI_3D	1S/C14H25N3O8/c1-2-15(3-5-16(7-11(18)19)8-12(20)21)4-6-17(9-13(22)23)10-14(24)25/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
AuxInfo	1/1/N:5,10,13,14,11,12,6,7,8,9,1,2,3,4,17,15,16,18,22,19,23,20,24,21,25/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19,20,21,22,23,24,25)/gE:(1,2,3,4)/F:5,10,13,14,11,12,6,7,8,9,1,2,3,4,17,15,16,22,18,23,19,24,20,25,21/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,20,22,24)(19,21,23,25)/rA:50nCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s7s11;s8s9s12;s10s13s14;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s22;s23;s24;s25;/rC:;0,-3.4641,0;-4.5,-6.0622,0;-7.5,-4.3301,0;-5,0,0;-.5,-.866,0;-.5,-2.5981,0;-5,-5.1962,0;-6.5,-4.3301,0;-4.5,-.866,0;-2,-1.7321,0;-5,-3.4641,0;-3,-1.7321,0;-4.5,-2.5981,0;-1,-1.7321,0;-5.5,-4.3301,0;-4,-1.7321,0;1,0,0;-.5,-4.3301,0;-5,-6.9282,0;-8,-3.4641,0;-.5,.866,0;1,-3.4641,0;-3.5,-6.0622,0;-8,-5.1962,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-5.433,-5.4462,0;-4.567,-4.9462,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-4.067,-.616,0;-4.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-3,-2.2321,0;-3,-1.2321,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-.25,1.299,0;1.25,-3.8971,0;-3.25,-6.4952,0;-8.5,-5.1962,0;
Duplicates	CHEMBL106861_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p0.sdf