CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15425_p0 (4947)

Formula C₈H₁₄N₂O₄

MW 202.21

InChIKey NMCINKPVAOXDJH-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.31

logP -0.9802

PSA 103.86

MR 51.108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.37889

PM7_Total_Energy_ev -2724.8771

PM7_Electronic_Energy_ev -15709.74314

PM7_Dipole_Debye 3.58841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev 0.139

PM7_COSMO_Area_square_ang 228.37

PM7_COSMO_Volue_cubic_ang 243

PM7_Electron_Affinity_ev -0.139

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 9.921

PM7_Global_Hardness_ev 4.9605

PM7_Global_Softness_ev 0.20159258139300473

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.240125

PM7_Electrophilicity_ev 2.343197485132547

OPENEYE_Name (2~{S},3~{R})-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid

SMILES C1(=O)CCN1C(C(=O)O)C(CCN)O

Canonical_SMILES NCC[C@H]([C@H](N1CCC1=O)C(=O)O)O

InChI 1/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/f/h13H

InChI_3D 1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1

AuxInfo 1/1/N:5,3,6,4,8,1,7,2,10,9,14,11,12,13/E:(13,14)/F:5,3,6,4,8,1,7,2,10,9,14,11,13,12/rA:28cCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2;s5s7;s1s4s7;s6;d1;d2;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s13;s14;/rC:.0051,.9999,0;1.5452,2.9366,0;;.9999,-.0051,0;3.6557,.8045,0;4.3592,.0938,0;2.2487,2.2259,0;2.9522,1.5152,0;1.005,.9948,0;5.0627,-.6169,0;-.6984,1.7106,0;.578,2.6827,0;1.809,3.9012,0;3.6629,2.2187,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;4.0111,1.1562,0;3.3004,.4528,0;4.0039,-.2579,0;4.7146,.4455,0;2.6041,2.5777,0;2.5969,1.1635,0;4.9308,-1.0992,0;5.5463,-.49,0;1.4572,4.2566,0;4.1452,2.0868,0;

Duplicates ChEBI15425_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p0.sdf

Formula	C₈H₁₄N₂O₄
MW	202.21
InChIKey	NMCINKPVAOXDJH-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.31
logP	-0.9802
PSA	103.86
MR	51.108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.37889
PM7_Total_Energy_ev	-2724.8771
PM7_Electronic_Energy_ev	-15709.74314
PM7_Dipole_Debye	3.58841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	0.139
PM7_COSMO_Area_square_ang	228.37
PM7_COSMO_Volue_cubic_ang	243
PM7_Electron_Affinity_ev	-0.139
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	9.921
PM7_Global_Hardness_ev	4.9605
PM7_Global_Softness_ev	0.20159258139300473
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.240125
PM7_Electrophilicity_ev	2.343197485132547
OPENEYE_Name	(2~{S},3~{R})-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid
SMILES	C1(=O)CCN1C(C(=O)O)C(CCN)O
Canonical_SMILES	NCC[C@H]([C@H](N1CCC1=O)C(=O)O)O
InChI	1/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/f/h13H
InChI_3D	1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1
AuxInfo	1/1/N:5,3,6,4,8,1,7,2,10,9,14,11,12,13/E:(13,14)/F:5,3,6,4,8,1,7,2,10,9,14,11,13,12/rA:28cCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2;s5s7;s1s4s7;s6;d1;d2;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s13;s14;/rC:.0051,.9999,0;1.5452,2.9366,0;;.9999,-.0051,0;3.6557,.8045,0;4.3592,.0938,0;2.2487,2.2259,0;2.9522,1.5152,0;1.005,.9948,0;5.0627,-.6169,0;-.6984,1.7106,0;.578,2.6827,0;1.809,3.9012,0;3.6629,2.2187,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;4.0111,1.1562,0;3.3004,.4528,0;4.0039,-.2579,0;4.7146,.4455,0;2.6041,2.5777,0;2.5969,1.1635,0;4.9308,-1.0992,0;5.5463,-.49,0;1.4572,4.2566,0;4.1452,2.0868,0;
Duplicates	ChEBI15425_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p0.sdf