CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6329_p7 (2749)

Formula C₆H₉N₂O₅

MW 189.15

InChIKey DSBZQNMJXKJWTO-XVEIQIKYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.03

logP -2.3367

PSA 131.34

MR 41.4664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.73674

PM7_Total_Energy_ev -2709.86613

PM7_Electronic_Energy_ev -13729.34701

PM7_Dipole_Debye 3.96691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.878

PM7_LUMO_Energy_ev 3.638

PM7_COSMO_Area_square_ang 199.42

PM7_COSMO_Volue_cubic_ang 206.52

PM7_Electron_Affinity_ev -3.638

PM7_Ionization_Energy_ev 5.878

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -1.12

PM7_Electronigativity_ev 1.12

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 0.13182009247583018

OPENEYE_Name (2~{S})-2-azaniumyl-4-[(carboxylatoformyl)amino]butanoate

SMILES C(=O)(C(=O)[O-])NCCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CCNC(=O)C(=O)O

InChI 1/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/fC6H9N2O5/h7-8H/q-1

InChI_3D 1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,5,6,1,3,2,7,8,9,11,13,10,12/E:(10,11)(12,13)/F:m/E:m/rA:22cCCCCCCN+NOOOO-O-HHHHHHHHH/rB:s1;;;s4;s3s4;s6;s1s5;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s7;/rC:;-.5,-.866,0;-3.5,1.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;-4.5,.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2.634,2.366,0;0,-1.7321,0;-4.366,2.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-.25,1.299,0;-5,.866,0;

Duplicates ChEBI6329_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p7.sdf

Formula	C₆H₉N₂O₅
MW	189.15
InChIKey	DSBZQNMJXKJWTO-XVEIQIKYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.03
logP	-2.3367
PSA	131.34
MR	41.4664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.73674
PM7_Total_Energy_ev	-2709.86613
PM7_Electronic_Energy_ev	-13729.34701
PM7_Dipole_Debye	3.96691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.878
PM7_LUMO_Energy_ev	3.638
PM7_COSMO_Area_square_ang	199.42
PM7_COSMO_Volue_cubic_ang	206.52
PM7_Electron_Affinity_ev	-3.638
PM7_Ionization_Energy_ev	5.878
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-1.12
PM7_Electronigativity_ev	1.12
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	0.13182009247583018
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[(carboxylatoformyl)amino]butanoate
SMILES	C(=O)(C(=O)[O-])NCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCNC(=O)C(=O)O
InChI	1/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/fC6H9N2O5/h7-8H/q-1
InChI_3D	1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,5,6,1,3,2,7,8,9,11,13,10,12/E:(10,11)(12,13)/F:m/E:m/rA:22cCCCCCCN+NOOOO-O-HHHHHHHHH/rB:s1;;;s4;s3s4;s6;s1s5;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s7;/rC:;-.5,-.866,0;-3.5,1.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;-4.5,.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2.634,2.366,0;0,-1.7321,0;-4.366,2.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-.25,1.299,0;-5,.866,0;
Duplicates	ChEBI6329_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p7.sdf