CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16160_p7 (5432)

Formula C₈H₁₂NO₆

MW 218.19

InChIKey GNISQJGXJIDKDJ-GDCYLBDZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.4

logP -1.5204

PSA 128.54

MR 49.3637

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.04756

PM7_Total_Energy_ev -3105.8157

PM7_Electronic_Energy_ev -17956.77323

PM7_Dipole_Debye 6.7174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.024

PM7_LUMO_Energy_ev 3.303

PM7_COSMO_Area_square_ang 215.49

PM7_COSMO_Volue_cubic_ang 239.17

PM7_Electron_Affinity_ev -3.303

PM7_Ionization_Energy_ev 6.024

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -1.3605

PM7_Electronigativity_ev 1.3605

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 0.19845183338694114

OPENEYE_Name (2~{S})-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate

SMILES C(=O)(CCC(=O)OCCC(C(=O)[O-])[NH3+])[O-]

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

InChI 1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/fC8H12NO6/h9H/q-1

InChI_3D 1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,9,10,13,11,12,14,15/E:(10,11)(13,14)/F:m/E:m/rA:27cCCCCCCCCN+OOOO-O-OHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s3s6;s8;d1;d2;d3;s1;s3;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:;-1.5,-2.5981,0;-3.134,-5.6962,0;-.5,-.866,0;-1,-1.7321,0;-3.5,-4.3301,0;-3,-3.4641,0;-4,-5.1962,0;-4.5,-6.0622,0;1,0,0;-1,-3.4641,0;-2.2679,-5.1962,0;-.5,.866,0;-3.134,-6.6962,0;-2.5,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.433,-4.9462,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-4.75,-6.4952,0;

Duplicates ChEBI16160_p7;ChEBI57661;ChEBI181442_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p7.sdf

Formula	C₈H₁₂NO₆
MW	218.19
InChIKey	GNISQJGXJIDKDJ-GDCYLBDZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.4
logP	-1.5204
PSA	128.54
MR	49.3637
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.04756
PM7_Total_Energy_ev	-3105.8157
PM7_Electronic_Energy_ev	-17956.77323
PM7_Dipole_Debye	6.7174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.024
PM7_LUMO_Energy_ev	3.303
PM7_COSMO_Area_square_ang	215.49
PM7_COSMO_Volue_cubic_ang	239.17
PM7_Electron_Affinity_ev	-3.303
PM7_Ionization_Energy_ev	6.024
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-1.3605
PM7_Electronigativity_ev	1.3605
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	0.19845183338694114
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(3-carboxylatopropanoyloxy)butanoate
SMILES	C(=O)(CCC(=O)OCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	O=C(CCC(=O)O)OCC[C@@H](C(=O)O)[NH3+]
InChI	1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/fC8H12NO6/h9H/q-1
InChI_3D	1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,9,10,13,11,12,14,15/E:(10,11)(13,14)/F:m/E:m/rA:27cCCCCCCCCN+OOOO-O-OHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s3s6;s8;d1;d2;d3;s1;s3;s2s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:;-1.5,-2.5981,0;-3.134,-5.6962,0;-.5,-.866,0;-1,-1.7321,0;-3.5,-4.3301,0;-3,-3.4641,0;-4,-5.1962,0;-4.5,-6.0622,0;1,0,0;-1,-3.4641,0;-2.2679,-5.1962,0;-.5,.866,0;-3.134,-6.6962,0;-2.5,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.433,-4.9462,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-4.75,-6.4952,0;
Duplicates	ChEBI16160_p7;ChEBI57661;ChEBI181442_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16160_p7.sdf