CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3734_s0_p7 (1472)

Formula C₁₆H₂₂N₄O₉

MW 414.37

InChIKey SAFJOTXIKNUGOJ-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -6.97

logP -4.9308

PSA 193.58

MR 97.8242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.29924

PM7_Total_Energy_ev -5661.04678

PM7_Electronic_Energy_ev -46831.43136

PM7_Dipole_Debye 23.57713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 371.96

PM7_COSMO_Volue_cubic_ang 451.82

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 6.984

PM7_Global_Hardness_ev 3.492

PM7_Global_Softness_ev 0.286368843069874

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.873

PM7_Electrophilicity_ev 3.446282359679267

OPENEYE_Name (2~{R},3~{S})-2-[[(2~{R},3~{S})-2-azaniumyl-3-hydroxy-3-[(3~{R},5~{S})-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoyl]amino]-3-hydroxy-3-[(3~{R},5~{S})-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate

SMILES C1(=O)CC2N1CC(O2)C(C(C(=O)NC(C(=O)[O-])C(C3CN4C(=O)CC4O3)O)[NH3+])O

Canonical_SMILES O=C([C@@H]([C@@H]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)[NH3+])N[C@H]([C@@H]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)C(=O)O

InChI 1/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/f/h17-18H

InChI_3D 1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/p+1/t5-,6-,9+,10+,11-,12-,13-,14-/m1/s1

AuxInfo 1/1/N:5,6,7,8,9,10,1,2,11,12,13,14,15,16,3,4,19,20,17,18,21,22,28,29,23,24,27,25,26/E:(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCNNN+NOOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s7;s8;s5;s6;s3;s4;s9s13;s10s14;s1s7s11;s2s8s12;s13;s3s14;d1;d2;d3;d4;s9s11;s10s12;s4;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s28;s29;s19;/rC:0,-1.0001,0;11.2121,-2.7457,0;5.2521,.5965,0;7.6425,.7302,0;;11.3168,-1.7511,0;1.9511,-1.3093,0;9.2394,-2.8489,0;2.5392,-.5002,0;8.7392,-1.9827,0;1.0001,0,0;10.3222,-1.6464,0;4.583,1.3397,0;6.8993,.0611,0;3.8398,.6707,0;7.5684,-.6821,0;1,-1.0001,0;10.2176,-2.641,0;5.3262,2.0088,0;6.2302,.8043,0;-.7071,-1.7072,0;11.8413,-3.523,0;4.943,-.3545,0;8.5935,.4211,0;1.9514,.3089,0;9.4085,-1.2396,0;7.4347,1.7084,0;3.1708,1.4139,0;6.8252,-1.3511,0;-.5,0,0;0,.5,0;11.8141,-1.8035,0;11.3692,-1.2539,0;2.3841,-1.5594,0;1.7477,-1.766,0;8.7826,-3.0523,0;9.3939,-3.3245,0;2.9107,-.8348,0;8.3347,-2.2766,0;.9219,.4939,0;10.4517,-1.1635,0;4.2485,1.7113,0;6.5277,-.2734,0;4.1743,.2991,0;7.94,-.3476,0;4.9917,2.3804,0;5.6608,1.6372,0;6.3848,1.2798,0;3.3253,1.8894,0;6.9291,-1.8402,0;5.6978,2.3433,0;

Duplicates ChEBI3734_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p7.sdf

Formula	C₁₆H₂₂N₄O₉
MW	414.37
InChIKey	SAFJOTXIKNUGOJ-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-6.97
logP	-4.9308
PSA	193.58
MR	97.8242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.29924
PM7_Total_Energy_ev	-5661.04678
PM7_Electronic_Energy_ev	-46831.43136
PM7_Dipole_Debye	23.57713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	371.96
PM7_COSMO_Volue_cubic_ang	451.82
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	6.984
PM7_Global_Hardness_ev	3.492
PM7_Global_Softness_ev	0.286368843069874
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.873
PM7_Electrophilicity_ev	3.446282359679267
OPENEYE_Name	(2~{R},3~{S})-2-[[(2~{R},3~{S})-2-azaniumyl-3-hydroxy-3-[(3~{R},5~{S})-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoyl]amino]-3-hydroxy-3-[(3~{R},5~{S})-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate
SMILES	C1(=O)CC2N1CC(O2)C(C(C(=O)NC(C(=O)[O-])C(C3CN4C(=O)CC4O3)O)[NH3+])O
Canonical_SMILES	O=C([C@@H]([C@@H]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)[NH3+])N[C@H]([C@@H]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)C(=O)O
InChI	1/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/f/h17-18H
InChI_3D	1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/p+1/t5-,6-,9+,10+,11-,12-,13-,14-/m1/s1
AuxInfo	1/1/N:5,6,7,8,9,10,1,2,11,12,13,14,15,16,3,4,19,20,17,18,21,22,28,29,23,24,27,25,26/E:(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCNNN+NOOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s7;s8;s5;s6;s3;s4;s9s13;s10s14;s1s7s11;s2s8s12;s13;s3s14;d1;d2;d3;d4;s9s11;s10s12;s4;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s28;s29;s19;/rC:0,-1.0001,0;11.2121,-2.7457,0;5.2521,.5965,0;7.6425,.7302,0;;11.3168,-1.7511,0;1.9511,-1.3093,0;9.2394,-2.8489,0;2.5392,-.5002,0;8.7392,-1.9827,0;1.0001,0,0;10.3222,-1.6464,0;4.583,1.3397,0;6.8993,.0611,0;3.8398,.6707,0;7.5684,-.6821,0;1,-1.0001,0;10.2176,-2.641,0;5.3262,2.0088,0;6.2302,.8043,0;-.7071,-1.7072,0;11.8413,-3.523,0;4.943,-.3545,0;8.5935,.4211,0;1.9514,.3089,0;9.4085,-1.2396,0;7.4347,1.7084,0;3.1708,1.4139,0;6.8252,-1.3511,0;-.5,0,0;0,.5,0;11.8141,-1.8035,0;11.3692,-1.2539,0;2.3841,-1.5594,0;1.7477,-1.766,0;8.7826,-3.0523,0;9.3939,-3.3245,0;2.9107,-.8348,0;8.3347,-2.2766,0;.9219,.4939,0;10.4517,-1.1635,0;4.2485,1.7113,0;6.5277,-.2734,0;4.1743,.2991,0;7.94,-.3476,0;4.9917,2.3804,0;5.6608,1.6372,0;6.3848,1.2798,0;3.3253,1.8894,0;6.9291,-1.8402,0;5.6978,2.3433,0;
Duplicates	ChEBI3734_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p7.sdf