CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27809_p7 (7844)

Formula C₅H₉NO₄

MW 147.13

InChIKey XCXUZPXOFFRGGP-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.06

logP -2.3686

PSA 102.24

MR 33.2477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.93202

PM7_Total_Energy_ev -2102.1533

PM7_Electronic_Energy_ev -9598.08148

PM7_Dipole_Debye 9.70336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 167.65

PM7_COSMO_Volue_cubic_ang 166.71

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 9.933

PM7_Global_Hardness_ev 4.9665

PM7_Global_Softness_ev 0.20134903855834088

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.241625

PM7_Electrophilicity_ev 2.4275657152924595

OPENEYE_Name (2~{S},4~{R})-2-azaniumyl-4-hydroxy-5-oxo-pentanoate

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

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

InChI 1/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/f/h6H

InChI_3D 1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/p+1/t3-,4+/m1/s1

AuxInfo 1/1/N:3,1,4,5,2,6,7,10,8,9/E:(9,10)/F:m/E:m/rA:19cCCCCCN+OOO-OHHHHHHHHH/rB:;;s1s3;s2s3;s5;d1;d2;s2;s4;s1;s3;s3;s4;s5;s6;s6;s10;s6;/rC:;-.634,-3.0981,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-1.366,-.366,0;-.25,.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.366,.134,0;-2.25,-3.8971,0;

Duplicates ChEBI27809_p7;ChEBI62637

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p7.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	XCXUZPXOFFRGGP-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.06
logP	-2.3686
PSA	102.24
MR	33.2477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.93202
PM7_Total_Energy_ev	-2102.1533
PM7_Electronic_Energy_ev	-9598.08148
PM7_Dipole_Debye	9.70336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	167.65
PM7_COSMO_Volue_cubic_ang	166.71
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	9.933
PM7_Global_Hardness_ev	4.9665
PM7_Global_Softness_ev	0.20134903855834088
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.241625
PM7_Electrophilicity_ev	2.4275657152924595
OPENEYE_Name	(2~{S},4~{R})-2-azaniumyl-4-hydroxy-5-oxo-pentanoate
SMILES	C(=O)C(CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C[C@@H](C[C@@H](C(=O)O)[NH3+])O
InChI	1/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/f/h6H
InChI_3D	1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/p+1/t3-,4+/m1/s1
AuxInfo	1/1/N:3,1,4,5,2,6,7,10,8,9/E:(9,10)/F:m/E:m/rA:19cCCCCCN+OOO-OHHHHHHHHH/rB:;;s1s3;s2s3;s5;d1;d2;s2;s4;s1;s3;s3;s4;s5;s6;s6;s10;s6;/rC:;-.634,-3.0981,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-1.366,-.366,0;-.25,.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.366,.134,0;-2.25,-3.8971,0;
Duplicates	ChEBI27809_p7;ChEBI62637
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p7.sdf