CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106861_p7 (7278)

Formula C₁₄H₂₂N₃O₈

MW 360.34

InChIKey OCYSGXONRQDIPQ-MSZXEXILNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -10.71

logP -3.1664

PSA 160.12

MR 86.4449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.501

PM7_Total_Energy_ev -4937.13112

PM7_Electronic_Energy_ev -36371.85326

PM7_Dipole_Debye 14.88117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.922

PM7_LUMO_Energy_ev 7.269

PM7_COSMO_Area_square_ang 364.66

PM7_COSMO_Volue_cubic_ang 429.63

PM7_Electron_Affinity_ev -7.269

PM7_Ionization_Energy_ev 0.922

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev 3.1735

PM7_Electronigativity_ev -3.1735

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 1.2295326883164448

OPENEYE_Name 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-ethyl-ammonio]ethyl-(carboxylatomethyl)amino]acetate

SMILES C(=O)(CN(CC(=O)[O-])CC[NH+](CC)CCN(CC(=O)[O-])CC(=O)[O-])[O-]

Canonical_SMILES CC[NH+](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)/p-3/fC14H22N3O8/h15H/q-3

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)/p+1

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:m/E:m/rA:47nCCCCCCCCCCCCCCNNN+OOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;-3,-1.7321,0;1,-8.6603,0;4,-6.9282,0;2.2321,-3.3301,0;-.5,-.866,0;-2,-1.7321,0;1.5,-7.7942,0;3,-6.9282,0;1.366,-3.8301,0;-.5,-2.5981,0;1.5,-6.0622,0;0,-3.4641,0;1,-5.1962,0;-1,-1.7321,0;2,-6.9282,0;.5,-4.3301,0;1,0,0;-3.5,-2.5981,0;1.5,-9.5263,0;4.5,-6.0622,0;-.5,.866,0;-3.5,-.866,0;0,-8.6603,0;4.5,-7.7942,0;2.4821,-3.7631,0;1.9821,-2.8971,0;2.6651,-3.0801,0;-.933,-.616,0;-.067,-1.116,0;-2,-2.2321,0;-2,-1.2321,0;1.933,-8.0442,0;1.067,-7.5442,0;3,-6.4282,0;3,-7.4282,0;1.116,-3.3971,0;1.616,-4.2631,0;-.067,-2.3481,0;-.933,-2.8481,0;1.067,-6.3122,0;1.933,-5.8122,0;-.433,-3.7141,0;.433,-3.2141,0;1.433,-4.9462,0;.567,-5.4462,0;.067,-4.5801,0;

Duplicates CHEMBL106861_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p7.sdf

Formula	C₁₄H₂₂N₃O₈
MW	360.34
InChIKey	OCYSGXONRQDIPQ-MSZXEXILNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-10.71
logP	-3.1664
PSA	160.12
MR	86.4449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.501
PM7_Total_Energy_ev	-4937.13112
PM7_Electronic_Energy_ev	-36371.85326
PM7_Dipole_Debye	14.88117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.922
PM7_LUMO_Energy_ev	7.269
PM7_COSMO_Area_square_ang	364.66
PM7_COSMO_Volue_cubic_ang	429.63
PM7_Electron_Affinity_ev	-7.269
PM7_Ionization_Energy_ev	0.922
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	3.1735
PM7_Electronigativity_ev	-3.1735
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	1.2295326883164448
OPENEYE_Name	2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-ethyl-ammonio]ethyl-(carboxylatomethyl)amino]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC[NH+](CC)CCN(CC(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	CC[NH+](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)/p-3/fC14H22N3O8/h15H/q-3
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)/p+1
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:m/E:m/rA:47nCCCCCCCCCCCCCCNNN+OOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;-3,-1.7321,0;1,-8.6603,0;4,-6.9282,0;2.2321,-3.3301,0;-.5,-.866,0;-2,-1.7321,0;1.5,-7.7942,0;3,-6.9282,0;1.366,-3.8301,0;-.5,-2.5981,0;1.5,-6.0622,0;0,-3.4641,0;1,-5.1962,0;-1,-1.7321,0;2,-6.9282,0;.5,-4.3301,0;1,0,0;-3.5,-2.5981,0;1.5,-9.5263,0;4.5,-6.0622,0;-.5,.866,0;-3.5,-.866,0;0,-8.6603,0;4.5,-7.7942,0;2.4821,-3.7631,0;1.9821,-2.8971,0;2.6651,-3.0801,0;-.933,-.616,0;-.067,-1.116,0;-2,-2.2321,0;-2,-1.2321,0;1.933,-8.0442,0;1.067,-7.5442,0;3,-6.4282,0;3,-7.4282,0;1.116,-3.3971,0;1.616,-4.2631,0;-.067,-2.3481,0;-.933,-2.8481,0;1.067,-6.3122,0;1.933,-5.8122,0;-.433,-3.7141,0;.433,-3.2141,0;1.433,-4.9462,0;.567,-5.4462,0;.067,-4.5801,0;
Duplicates	CHEMBL106861_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106861_p7.sdf