CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15423_p0 (4943)

Formula C₈H₁₀N₂O₄

MW 198.18

InChIKey GQHALSXZONOXGJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -0.491

PSA 92.86

MR 48.4432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.47825

PM7_Total_Energy_ev -2669.46136

PM7_Electronic_Energy_ev -14707.86635

PM7_Dipole_Debye 3.17869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 215.69

PM7_COSMO_Volue_cubic_ang 220.56

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 9.82

PM7_Global_Hardness_ev 4.91

PM7_Global_Softness_ev 0.20366598778004075

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.2275

PM7_Electrophilicity_ev 2.516378920570265

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

SMILES C1(=CCN)C(N2C(=O)CC2O1)C(=O)O

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

InChI 1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1

AuxInfo 1/1/N:3,8,5,1,2,7,6,4,10,9,11,12,14,13/E:(12,13)/F:3,8,5,1,2,7,6,4,10,9,11,14,12,13/rA:24cCCCCCCCCNNOOOOHHHHHHHHHH/rB:;w1;;s2;s1s4;s5;s3;s2s6s7;s8;d2;d4;s1s7;s4;s3;s5;s5;s6;s7;s8;s8;s10;s10;s14;/rC:2.5392,-.5002,0;0,-1.0001,0;3.5392,-.5003,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;4.0393,.3656,0;1,-1.0001,0;4.5394,1.2316,0;-.7071,-1.7072,0;2.1318,-3.0319,0;1.9514,.3089,0;.5497,-2.3271,0;3.7891,-.9334,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;3.6063,.6157,0;4.4723,.1156,0;4.2895,1.6646,0;5.0394,1.2315,0;.3462,-2.7839,0;

Duplicates ChEBI15423_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p0.sdf

Formula	C₈H₁₀N₂O₄
MW	198.18
InChIKey	GQHALSXZONOXGJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-0.491
PSA	92.86
MR	48.4432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.47825
PM7_Total_Energy_ev	-2669.46136
PM7_Electronic_Energy_ev	-14707.86635
PM7_Dipole_Debye	3.17869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	215.69
PM7_COSMO_Volue_cubic_ang	220.56
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	9.82
PM7_Global_Hardness_ev	4.91
PM7_Global_Softness_ev	0.20366598778004075
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.2275
PM7_Electrophilicity_ev	2.516378920570265
OPENEYE_Name	(2~{S},3~{Z},5~{S})-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C1(=CCN)C(N2C(=O)CC2O1)C(=O)O
Canonical_SMILES	NC/C=C/1O[C@@H]2N([C@@H]1C(=O)O)C(=O)C2
InChI	1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1
AuxInfo	1/1/N:3,8,5,1,2,7,6,4,10,9,11,12,14,13/E:(12,13)/F:3,8,5,1,2,7,6,4,10,9,11,14,12,13/rA:24cCCCCCCCCNNOOOOHHHHHHHHHH/rB:;w1;;s2;s1s4;s5;s3;s2s6s7;s8;d2;d4;s1s7;s4;s3;s5;s5;s6;s7;s8;s8;s10;s10;s14;/rC:2.5392,-.5002,0;0,-1.0001,0;3.5392,-.5003,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;4.0393,.3656,0;1,-1.0001,0;4.5394,1.2316,0;-.7071,-1.7072,0;2.1318,-3.0319,0;1.9514,.3089,0;.5497,-2.3271,0;3.7891,-.9334,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;3.6063,.6157,0;4.4723,.1156,0;4.2895,1.6646,0;5.0394,1.2315,0;.3462,-2.7839,0;
Duplicates	ChEBI15423_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p0.sdf