CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15425_p7 (4948)

Formula C₈H₁₄N₂O₄

MW 202.21

InChIKey NMCINKPVAOXDJH-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -2.3973

PSA 105.48

MR 52.3657

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.346

PM7_Total_Energy_ev -2724.20629

PM7_Electronic_Energy_ev -16265.30797

PM7_Dipole_Debye 6.64918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev 0.738

PM7_COSMO_Area_square_ang 212.2

PM7_COSMO_Volue_cubic_ang 229.66

PM7_Electron_Affinity_ev -0.738

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 10.225

PM7_Global_Hardness_ev 5.1125

PM7_Global_Softness_ev 0.19559902200489

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.278125

PM7_Electrophilicity_ev 1.8715159168704156

OPENEYE_Name (2~{S},3~{R})-5-azaniumyl-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate

SMILES C1(=O)CCN1C(C(=O)[O-])C(CC[NH3+])O

Canonical_SMILES [NH3+]CC[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/h9H

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)/p+1/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:m/E:m/rA:28cCCCCCCCCNN+OOO-OHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2;s5s7;s1s4s7;s6;d1;d2;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s14;s10;/rC:.0051,.9999,0;1.0122,2.409,0;;.9999,-.0051,0;3.1227,.2769,0;3.8262,-.4338,0;1.7157,1.6983,0;2.4192,.9876,0;1.005,.9948,0;4.5297,-1.1445,0;-.6984,1.7106,0;.045,2.1551,0;1.276,3.3736,0;3.1299,1.6911,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;2.7673,-.0749,0;3.478,.6286,0;4.1815,-.0821,0;3.4708,-.7856,0;2.0711,2.05,0;2.0638,.6358,0;4.885,-.7928,0;4.1743,-1.4963,0;3.6122,1.5592,0;4.8814,-1.4999,0;

Duplicates ChEBI15425_p7;ChEBI57302

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p7.sdf

Formula	C₈H₁₄N₂O₄
MW	202.21
InChIKey	NMCINKPVAOXDJH-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-2.3973
PSA	105.48
MR	52.3657
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.346
PM7_Total_Energy_ev	-2724.20629
PM7_Electronic_Energy_ev	-16265.30797
PM7_Dipole_Debye	6.64918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	0.738
PM7_COSMO_Area_square_ang	212.2
PM7_COSMO_Volue_cubic_ang	229.66
PM7_Electron_Affinity_ev	-0.738
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	10.225
PM7_Global_Hardness_ev	5.1125
PM7_Global_Softness_ev	0.19559902200489
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.278125
PM7_Electrophilicity_ev	1.8715159168704156
OPENEYE_Name	(2~{S},3~{R})-5-azaniumyl-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate
SMILES	C1(=O)CCN1C(C(=O)[O-])C(CC[NH3+])O
Canonical_SMILES	[NH3+]CC[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/h9H
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)/p+1/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:m/E:m/rA:28cCCCCCCCCNN+OOO-OHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2;s5s7;s1s4s7;s6;d1;d2;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s14;s10;/rC:.0051,.9999,0;1.0122,2.409,0;;.9999,-.0051,0;3.1227,.2769,0;3.8262,-.4338,0;1.7157,1.6983,0;2.4192,.9876,0;1.005,.9948,0;4.5297,-1.1445,0;-.6984,1.7106,0;.045,2.1551,0;1.276,3.3736,0;3.1299,1.6911,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;2.7673,-.0749,0;3.478,.6286,0;4.1815,-.0821,0;3.4708,-.7856,0;2.0711,2.05,0;2.0638,.6358,0;4.885,-.7928,0;4.1743,-1.4963,0;3.6122,1.5592,0;4.8814,-1.4999,0;
Duplicates	ChEBI15425_p7;ChEBI57302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15425_p7.sdf