CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15424_p0 (4945)

Formula C₈H₁₂N₂O₄

MW 200.19

InChIKey BONQGFBLZGPXMG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP -0.6162

PSA 92.86

MR 48.9172

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.37554

PM7_Total_Energy_ev -2697.27894

PM7_Electronic_Energy_ev -15437.49463

PM7_Dipole_Debye 3.7428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 216.7

PM7_COSMO_Volue_cubic_ang 229.83

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 9.972

PM7_Global_Hardness_ev 4.986

PM7_Global_Softness_ev 0.20056157240272765

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.2465

PM7_Electrophilicity_ev 2.3365351985559566

OPENEYE_Name (2~{S},3~{R},5~{S})-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES C1(=O)CC2N1C(C(O2)CCN)C(=O)O

Canonical_SMILES NCC[C@H]1O[C@@H]2N([C@@H]1C(=O)O)C(=O)C2

InChI 1/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1

AuxInfo 1/1/N:7,8,3,5,1,6,4,2,10,9,11,12,14,13/E:(12,13)/F:7,8,3,5,1,6,4,2,10,9,11,14,12,13/rA:26cCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;s7;s1s4s6;s8;d1;d2;s5s6;s2;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s14;/rC:0,-1.0001,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;2.5392,-.5002,0;1.0001,0,0;3.8398,.6707,0;4.583,1.3397,0;1,-1.0001,0;5.3262,2.0088,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.9514,.3089,0;2.1318,-3.0319,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;2.9107,-.8348,0;.9219,.4939,0;3.5053,1.0423,0;4.1743,.2991,0;4.2485,1.7113,0;4.9176,.9681,0;5.2223,2.4979,0;5.8017,1.8542,0;1.9284,-3.4886,0;

Duplicates ChEBI15424_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15424_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15424_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15424_p0.sdf

Formula	C₈H₁₂N₂O₄
MW	200.19
InChIKey	BONQGFBLZGPXMG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	-0.6162
PSA	92.86
MR	48.9172
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.37554
PM7_Total_Energy_ev	-2697.27894
PM7_Electronic_Energy_ev	-15437.49463
PM7_Dipole_Debye	3.7428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	216.7
PM7_COSMO_Volue_cubic_ang	229.83
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	9.972
PM7_Global_Hardness_ev	4.986
PM7_Global_Softness_ev	0.20056157240272765
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.2465
PM7_Electrophilicity_ev	2.3365351985559566
OPENEYE_Name	(2~{S},3~{R},5~{S})-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C1(=O)CC2N1C(C(O2)CCN)C(=O)O
Canonical_SMILES	NCC[C@H]1O[C@@H]2N([C@@H]1C(=O)O)C(=O)C2
InChI	1/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1
AuxInfo	1/1/N:7,8,3,5,1,6,4,2,10,9,11,12,14,13/E:(12,13)/F:7,8,3,5,1,6,4,2,10,9,11,14,12,13/rA:26cCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;s7;s1s4s6;s8;d1;d2;s5s6;s2;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s14;/rC:0,-1.0001,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;2.5392,-.5002,0;1.0001,0,0;3.8398,.6707,0;4.583,1.3397,0;1,-1.0001,0;5.3262,2.0088,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.9514,.3089,0;2.1318,-3.0319,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;2.9107,-.8348,0;.9219,.4939,0;3.5053,1.0423,0;4.1743,.2991,0;4.2485,1.7113,0;4.9176,.9681,0;5.2223,2.4979,0;5.8017,1.8542,0;1.9284,-3.4886,0;
Duplicates	ChEBI15424_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15424_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15424_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15424_p0.sdf