CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13404_m5_p0 (11148)

Formula C₁₀H₁₂N₂O₈

MW 288.21

InChIKey KCXVZYZYPLLWCC-KKNCXBECNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -11.1

logP -2.0712

PSA 155.68

MR 63.0632

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.41578

PM7_Total_Energy_ev -4118.97542

PM7_Electronic_Energy_ev -24578.90106

PM7_Dipole_Debye 5.94031

PM7_Point_Group C2

PM7_HOMO_Energy_ev 2.52

PM7_LUMO_Energy_ev 13.084

PM7_COSMO_Area_square_ang 302.86

PM7_COSMO_Volue_cubic_ang 329.05

PM7_Electron_Affinity_ev -13.084

PM7_Ionization_Energy_ev -2.52

PM7_Energy_Gap_ev 10.564

PM7_Global_Hardness_ev 5.282

PM7_Global_Softness_ev 0.18932222642938282

PM7_Chemical_Potential_ev 7.802

PM7_Electronigativity_ev -7.802

PM7_Back_Donation_Energy_ev -1.3205

PM7_Electrophilicity_ev 5.762135933358576

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

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

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

InChI 1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4/fC10H12N2O8/q-4

InChI_3D 1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

AuxInfo 1/1/N:9,10,5,6,7,8,1,2,3,4,11,12,13,17,14,18,15,19,16,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)/gE:(1,2,3,4)/F:m/E:m/rA:32nCCCCCCCCCCNNO-O-O-O-OOOOHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s5s6s9;s7s8s10;s1;s2;s3;s4;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;0,-3.4641,0;-5,-3.4641,0;-5,0,0;-.5,-.866,0;-.5,-2.5981,0;-4.5,-2.5981,0;-4.5,-.866,0;-2,-1.7321,0;-3,-1.7321,0;-1,-1.7321,0;-4,-1.7321,0;-.5,.866,0;1,-3.4641,0;-4.5,-4.3301,0;-6,0,0;1,0,0;-.5,-4.3301,0;-6,-3.4641,0;-4.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-4.067,-.616,0;-4.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;

Duplicates DB13404_m5_p0;DB14598_m3_p0;DB14599_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13404_m5_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13404_m5_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13404_m5_p0.sdf

Formula	C₁₀H₁₂N₂O₈
MW	288.21
InChIKey	KCXVZYZYPLLWCC-KKNCXBECNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-11.1
logP	-2.0712
PSA	155.68
MR	63.0632
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.41578
PM7_Total_Energy_ev	-4118.97542
PM7_Electronic_Energy_ev	-24578.90106
PM7_Dipole_Debye	5.94031
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	2.52
PM7_LUMO_Energy_ev	13.084
PM7_COSMO_Area_square_ang	302.86
PM7_COSMO_Volue_cubic_ang	329.05
PM7_Electron_Affinity_ev	-13.084
PM7_Ionization_Energy_ev	-2.52
PM7_Energy_Gap_ev	10.564
PM7_Global_Hardness_ev	5.282
PM7_Global_Softness_ev	0.18932222642938282
PM7_Chemical_Potential_ev	7.802
PM7_Electronigativity_ev	-7.802
PM7_Back_Donation_Energy_ev	-1.3205
PM7_Electrophilicity_ev	5.762135933358576
OPENEYE_Name	2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4/fC10H12N2O8/q-4
InChI_3D	1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
AuxInfo	1/1/N:9,10,5,6,7,8,1,2,3,4,11,12,13,17,14,18,15,19,16,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)/gE:(1,2,3,4)/F:m/E:m/rA:32nCCCCCCCCCCNNO-O-O-O-OOOOHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s5s6s9;s7s8s10;s1;s2;s3;s4;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;0,-3.4641,0;-5,-3.4641,0;-5,0,0;-.5,-.866,0;-.5,-2.5981,0;-4.5,-2.5981,0;-4.5,-.866,0;-2,-1.7321,0;-3,-1.7321,0;-1,-1.7321,0;-4,-1.7321,0;-.5,.866,0;1,-3.4641,0;-4.5,-4.3301,0;-6,0,0;1,0,0;-.5,-4.3301,0;-6,-3.4641,0;-4.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-4.067,-.616,0;-4.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;
Duplicates	DB13404_m5_p0;DB14598_m3_p0;DB14599_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13404_m5_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13404_m5_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13404_m5_p0.sdf