CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02810_p7 (3081)

Formula C₆H₉N₂O₅

MW 189.15

InChIKey QZTKDVCDBIDYMD-XTFPIEFKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.75

logP -2.7739

PSA 122.13

MR 41.5607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.69312

PM7_Total_Energy_ev -2709.81933

PM7_Electronic_Energy_ev -13823.84806

PM7_Dipole_Debye 7.66458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.407

PM7_LUMO_Energy_ev 2.582

PM7_COSMO_Area_square_ang 199.41

PM7_COSMO_Volue_cubic_ang 209.27

PM7_Electron_Affinity_ev -2.582

PM7_Ionization_Energy_ev 6.407

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -1.9125

PM7_Electronigativity_ev 1.9125

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 0.4069035765936144

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

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

Canonical_SMILES NC(=O)C[NH+](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)/p-1/fC6H9N2O5/h8H,7H2/q-1

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)/p+1

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:m/E:m/rA:22nCCCCCCNN+OOOO-O-HHHHHHHHH/rB:;;s1;s2;s3;s1;s4s5s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-2.7321,-.7321,0;.7321,-2.7321,0;-.5,-.866,0;-1.866,-1.2321,0;-.134,-2.2321,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-3.5981,-1.2321,0;1.5981,-2.2321,0;-2.7321,.2679,0;.7321,-3.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;.116,-1.799,0;-.384,-2.6651,0;-.25,1.299,0;-1,.866,0;-1.25,-2.1651,0;

Duplicates DB02810_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p7.sdf

Formula	C₆H₉N₂O₅
MW	189.15
InChIKey	QZTKDVCDBIDYMD-XTFPIEFKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.75
logP	-2.7739
PSA	122.13
MR	41.5607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.69312
PM7_Total_Energy_ev	-2709.81933
PM7_Electronic_Energy_ev	-13823.84806
PM7_Dipole_Debye	7.66458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.407
PM7_LUMO_Energy_ev	2.582
PM7_COSMO_Area_square_ang	199.41
PM7_COSMO_Volue_cubic_ang	209.27
PM7_Electron_Affinity_ev	-2.582
PM7_Ionization_Energy_ev	6.407
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-1.9125
PM7_Electronigativity_ev	1.9125
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	0.4069035765936144
OPENEYE_Name	2-[(2-amino-2-oxo-ethyl)-(carboxylatomethyl)ammonio]acetate
SMILES	C(=O)(C[NH+](CC(=O)[O-])CC(=O)[O-])N
Canonical_SMILES	NC(=O)C[NH+](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)/p-1/fC6H9N2O5/h8H,7H2/q-1
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)/p+1
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:m/E:m/rA:22nCCCCCCNN+OOOO-O-HHHHHHHHH/rB:;;s1;s2;s3;s1;s4s5s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-2.7321,-.7321,0;.7321,-2.7321,0;-.5,-.866,0;-1.866,-1.2321,0;-.134,-2.2321,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-3.5981,-1.2321,0;1.5981,-2.2321,0;-2.7321,.2679,0;.7321,-3.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;.116,-1.799,0;-.384,-2.6651,0;-.25,1.299,0;-1,.866,0;-1.25,-2.1651,0;
Duplicates	DB02810_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02810_p7.sdf