CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106337_p0 (6662)

Formula C₁₇H₂₉N₃O₁₀

MW 435.43

InChIKey GXLFKBHETGRQMH-LXJXBXTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -13.48

logP -1.816

PSA 185.22

MR 100.893

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.92948

PM7_Total_Energy_ev -5991.57435

PM7_Electronic_Energy_ev -47592.80037

PM7_Dipole_Debye 5.99352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 462.11

PM7_COSMO_Volue_cubic_ang 524.95

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 10.023

PM7_Global_Hardness_ev 5.0115

PM7_Global_Softness_ev 0.199541055572184

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.252875

PM7_Electrophilicity_ev 1.8944234510625562

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

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

Canonical_SMILES CCCOC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI 1/C17H29N3O10/c1-2-7-30-17(29)12-20(11-16(27)28)6-4-18(8-13(21)22)3-5-19(9-14(23)24)10-15(25)26/h2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/f/h21,23,25,27H

InChI_3D 1S/C17H29N3O10/c1-2-7-30-17(29)12-20(11-16(27)28)6-4-18(8-13(21)22)3-5-19(9-14(23)24)10-15(25)26/h2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

AuxInfo 1/1/N:6,12,15,16,13,14,17,10,7,8,9,11,4,1,2,3,5,20,18,19,24,29,21,26,22,27,23,28,25,30/E:(9,10)(14,15)(21,22)(23,24,25,26)(27,28)/gE:(2,3)/F:6,12,15,16,13,14,17,10,7,8,9,11,4,1,2,3,5,20,18,19,29,24,26,21,27,22,28,23,25,30/E:(9,10)(14,15)(23,25)(24,26)/rA:59cCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;;;s13;s14;s12;s7s8s13;s9s11s14;s10s15s16;d1;d2;d3;d4;d5;s1;s2;s3;s4;s5s17;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s26;s27;s28;s29;/rC:;0,-3.4641,0;-4.5,-6.0622,0;-5,0,0;-7.5,-4.3301,0;-11,-5.1962,0;-.5,-.866,0;-.5,-2.5981,0;-5,-5.1962,0;-4.5,-.866,0;-6.5,-4.3301,0;-10,-5.1962,0;-2,-1.7321,0;-5,-3.4641,0;-3,-1.7321,0;-4.5,-2.5981,0;-9,-5.1962,0;-1,-1.7321,0;-5.5,-4.3301,0;-4,-1.7321,0;1,0,0;-.5,-4.3301,0;-5,-6.9282,0;-4.5,.866,0;-8,-3.4641,0;-.5,.866,0;1,-3.4641,0;-3.5,-6.0622,0;-6,0,0;-8,-5.1962,0;-11,-5.6962,0;-11,-4.6962,0;-11.5,-5.1962,0;-.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;-4.067,-.616,0;-4.933,-1.116,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-10,-4.6962,0;-10,-5.6962,0;-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;-9,-4.6962,0;-9,-5.6962,0;-.25,1.299,0;1.25,-3.8971,0;-3.25,-6.4952,0;-6.25,.433,0;

Duplicates CHEMBL106337_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p0.sdf

Formula	C₁₇H₂₉N₃O₁₀
MW	435.43
InChIKey	GXLFKBHETGRQMH-LXJXBXTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-13.48
logP	-1.816
PSA	185.22
MR	100.893
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.92948
PM7_Total_Energy_ev	-5991.57435
PM7_Electronic_Energy_ev	-47592.80037
PM7_Dipole_Debye	5.99352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	462.11
PM7_COSMO_Volue_cubic_ang	524.95
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	10.023
PM7_Global_Hardness_ev	5.0115
PM7_Global_Softness_ev	0.199541055572184
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.252875
PM7_Electrophilicity_ev	1.8944234510625562
OPENEYE_Name	2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-oxo-2-propoxy-ethyl)amino]ethyl]amino]acetic acid
SMILES	C(=O)(CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)OCCC)O
Canonical_SMILES	CCCOC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C17H29N3O10/c1-2-7-30-17(29)12-20(11-16(27)28)6-4-18(8-13(21)22)3-5-19(9-14(23)24)10-15(25)26/h2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/f/h21,23,25,27H
InChI_3D	1S/C17H29N3O10/c1-2-7-30-17(29)12-20(11-16(27)28)6-4-18(8-13(21)22)3-5-19(9-14(23)24)10-15(25)26/h2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
AuxInfo	1/1/N:6,12,15,16,13,14,17,10,7,8,9,11,4,1,2,3,5,20,18,19,24,29,21,26,22,27,23,28,25,30/E:(9,10)(14,15)(21,22)(23,24,25,26)(27,28)/gE:(2,3)/F:6,12,15,16,13,14,17,10,7,8,9,11,4,1,2,3,5,20,18,19,29,24,26,21,27,22,28,23,25,30/E:(9,10)(14,15)(23,25)(24,26)/rA:59cCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;;;s13;s14;s12;s7s8s13;s9s11s14;s10s15s16;d1;d2;d3;d4;d5;s1;s2;s3;s4;s5s17;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s26;s27;s28;s29;/rC:;0,-3.4641,0;-4.5,-6.0622,0;-5,0,0;-7.5,-4.3301,0;-11,-5.1962,0;-.5,-.866,0;-.5,-2.5981,0;-5,-5.1962,0;-4.5,-.866,0;-6.5,-4.3301,0;-10,-5.1962,0;-2,-1.7321,0;-5,-3.4641,0;-3,-1.7321,0;-4.5,-2.5981,0;-9,-5.1962,0;-1,-1.7321,0;-5.5,-4.3301,0;-4,-1.7321,0;1,0,0;-.5,-4.3301,0;-5,-6.9282,0;-4.5,.866,0;-8,-3.4641,0;-.5,.866,0;1,-3.4641,0;-3.5,-6.0622,0;-6,0,0;-8,-5.1962,0;-11,-5.6962,0;-11,-4.6962,0;-11.5,-5.1962,0;-.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;-4.067,-.616,0;-4.933,-1.116,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-10,-4.6962,0;-10,-5.6962,0;-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;-9,-4.6962,0;-9,-5.6962,0;-.25,1.299,0;1.25,-3.8971,0;-3.25,-6.4952,0;-6.25,.433,0;
Duplicates	CHEMBL106337_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p0.sdf