CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6329_p0 (2748)

Formula C₆H₁₀N₂O₅

MW 190.16

InChIKey DSBZQNMJXKJWTO-SOMQBULBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.45

logP -0.9196

PSA 129.72

MR 40.2087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.57615

PM7_Total_Energy_ev -2721.4837

PM7_Electronic_Energy_ev -13835.99425

PM7_Dipole_Debye 3.17494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 205.77

PM7_COSMO_Volue_cubic_ang 213.89

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 9.632

PM7_Global_Hardness_ev 4.816

PM7_Global_Softness_ev 0.20764119601328904

PM7_Chemical_Potential_ev -5.539

PM7_Electronigativity_ev 5.539

PM7_Back_Donation_Energy_ev -1.204

PM7_Electrophilicity_ev 3.1852700373754153

OPENEYE_Name (2~{S})-2-amino-4-(oxaloamino)butanoic acid

SMILES C(=O)(C(=O)O)NCCC(C(=O)O)N

Canonical_SMILES N[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)/f/h8,10,12H

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)/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:4,5,6,1,3,2,7,8,9,13,11,12,10/rA:23cCCCCCCNNOOOOOHHHHHHHHHH/rB:s1;;;s4;s3s4;s6;s1s5;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s12;s13;/rC:;-.5,-.866,0;.134,3.9641,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;-1.5,-.866,0;.134,4.9641,0;0,-1.7321,0;-.7321,3.4641,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;-.25,-2.1651,0;-1.1651,3.7141,0;

Duplicates ChEBI6329_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p0.sdf

Formula	C₆H₁₀N₂O₅
MW	190.16
InChIKey	DSBZQNMJXKJWTO-SOMQBULBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.45
logP	-0.9196
PSA	129.72
MR	40.2087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.57615
PM7_Total_Energy_ev	-2721.4837
PM7_Electronic_Energy_ev	-13835.99425
PM7_Dipole_Debye	3.17494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	205.77
PM7_COSMO_Volue_cubic_ang	213.89
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	9.632
PM7_Global_Hardness_ev	4.816
PM7_Global_Softness_ev	0.20764119601328904
PM7_Chemical_Potential_ev	-5.539
PM7_Electronigativity_ev	5.539
PM7_Back_Donation_Energy_ev	-1.204
PM7_Electrophilicity_ev	3.1852700373754153
OPENEYE_Name	(2~{S})-2-amino-4-(oxaloamino)butanoic acid
SMILES	C(=O)(C(=O)O)NCCC(C(=O)O)N
Canonical_SMILES	N[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)/f/h8,10,12H
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)/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:4,5,6,1,3,2,7,8,9,13,11,12,10/rA:23cCCCCCCNNOOOOOHHHHHHHHHH/rB:s1;;;s4;s3s4;s6;s1s5;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s12;s13;/rC:;-.5,-.866,0;.134,3.9641,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;-1.5,-.866,0;.134,4.9641,0;0,-1.7321,0;-.7321,3.4641,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;-.25,-2.1651,0;-1.1651,3.7141,0;
Duplicates	ChEBI6329_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6329_p0.sdf