CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02810_p0 (3080)

Formula C₆H₁₀N₂O₅

MW 190.16

InChIKey QZTKDVCDBIDYMD-IZGNCOTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.17

logP -1.3568

PSA 120.93

MR 40.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.53546

PM7_Total_Energy_ev -2721.67972

PM7_Electronic_Energy_ev -13998.59984

PM7_Dipole_Debye 3.96397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev 0.342

PM7_COSMO_Area_square_ang 203.81

PM7_COSMO_Volue_cubic_ang 213.4

PM7_Electron_Affinity_ev -0.342

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 10.284

PM7_Global_Hardness_ev 5.142

PM7_Global_Softness_ev 0.19447685725398678

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.2855

PM7_Electrophilicity_ev 2.2403733955659275

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

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

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

InChI 1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/f/h10,12H,7H2

InChI_3D 1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9,10,12,11,13/E:(2,3)(5,6)(10,11,12,13)/gE:(2,3)/F:4,5,6,1,2,3,7,8,9,12,10,13,11/E:(2,3)(5,6)(10,12)(11,13)/rA:23nCCCCCCNNOOOOOHHHHHHHHHH/rB:;;s1;s2;s3;s1;s4s5s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;/rC:;0,-3.4641,0;-3,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;1,-3.4641,0;-3.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;-.25,1.299,0;-1,.866,0;1.25,-3.8971,0;-4,-2.5981,0;

Duplicates DB02810_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p0.sdf

Formula	C₆H₁₀N₂O₅
MW	190.16
InChIKey	QZTKDVCDBIDYMD-IZGNCOTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.17
logP	-1.3568
PSA	120.93
MR	40.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.53546
PM7_Total_Energy_ev	-2721.67972
PM7_Electronic_Energy_ev	-13998.59984
PM7_Dipole_Debye	3.96397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	0.342
PM7_COSMO_Area_square_ang	203.81
PM7_COSMO_Volue_cubic_ang	213.4
PM7_Electron_Affinity_ev	-0.342
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	10.284
PM7_Global_Hardness_ev	5.142
PM7_Global_Softness_ev	0.19447685725398678
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.2855
PM7_Electrophilicity_ev	2.2403733955659275
OPENEYE_Name	2-[(2-amino-2-oxo-ethyl)-(carboxymethyl)amino]acetic acid
SMILES	C(=O)(CN(CC(=O)O)CC(=O)O)N
Canonical_SMILES	NC(=O)CN(CC(=O)O)CC(=O)O
InChI	1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/f/h10,12H,7H2
InChI_3D	1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9,10,12,11,13/E:(2,3)(5,6)(10,11,12,13)/gE:(2,3)/F:4,5,6,1,2,3,7,8,9,12,10,13,11/E:(2,3)(5,6)(10,12)(11,13)/rA:23nCCCCCCNNOOOOOHHHHHHHHHH/rB:;;s1;s2;s3;s1;s4s5s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;/rC:;0,-3.4641,0;-3,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;1,-3.4641,0;-3.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;-.25,1.299,0;-1,.866,0;1.25,-3.8971,0;-4,-2.5981,0;
Duplicates	DB02810_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p0.sdf