CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3734_s0_p0 (1471)

Formula C₁₆H₂₂N₄O₉

MW 414.37

InChIKey SAFJOTXIKNUGOJ-AHPXTLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

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 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -7.34

logP -3.5137

PSA 191.96

MR 96.5665

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.56871

PM7_Total_Energy_ev -5663.10879

PM7_Electronic_Energy_ev -45268.82744

PM7_Dipole_Debye 4.39053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.195

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 388.6

PM7_COSMO_Volue_cubic_ang 449.37

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 10.195

PM7_Energy_Gap_ev 10.234

PM7_Global_Hardness_ev 5.117

PM7_Global_Softness_ev 0.19542700801250734

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.27925

PM7_Electrophilicity_ev 2.5196486222395933

OPENEYE_Name (2~{R},3~{S})-2-[[(2~{R},3~{S})-2-amino-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]propanoic acid

SMILES C1(=O)CC2N1CC(O2)C(C(C(=O)NC(C(=O)O)C(C3CN4C(=O)CC4O3)O)N)O

Canonical_SMILES O=C([C@@H]([C@@H]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)N)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/h18,26H

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)/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:5,6,7,8,9,10,1,2,11,12,13,14,15,16,3,4,19,20,17,18,21,22,28,29,23,27,24,25,26/rA:51cCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;/rC:0,-1.0001,0;11.6035,4.7086,0;5.3262,2.0088,0;7.6895,1.6255,0;;11.6035,3.7085,0;1.9511,-1.3093,0;9.6524,5.0178,0;2.5392,-.5002,0;9.0643,4.2087,0;1.0001,0,0;10.6034,3.7085,0;4.583,1.3397,0;7.0205,2.3687,0;3.8398,.6707,0;7.7637,3.0378,0;1,-1.0001,0;10.6035,4.7086,0;3.914,2.0829,0;6.2773,1.6997,0;-.7071,-1.7072,0;12.3106,5.4157,0;5.1184,2.9869,0;8.6677,1.8333,0;1.9514,.3089,0;9.6521,3.3996,0;7.3804,.6745,0;4.5089,-.0726,0;7.0946,3.781,0;-.5,0,0;0,.5,0;12.1035,3.7085,0;11.6035,3.2085,0;2.3841,-1.5594,0;1.7477,-1.766,0;9.2194,5.2678,0;9.8558,5.4745,0;2.9107,-.8348,0;8.6928,4.5433,0;.9219,.4939,0;10.6816,3.2146,0;4.9176,.9681,0;6.6859,2.7403,0;3.5053,1.0423,0;8.0982,2.6662,0;4.0685,2.5584,0;3.4249,1.979,0;6.3812,1.2106,0;7.7149,.3029,0;4.3543,-.5481,0;7.2492,4.2565,0;

Duplicates ChEBI3734_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p0.sdf

Formula	C₁₆H₂₂N₄O₉
MW	414.37
InChIKey	SAFJOTXIKNUGOJ-AHPXTLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
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	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-7.34
logP	-3.5137
PSA	191.96
MR	96.5665
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.56871
PM7_Total_Energy_ev	-5663.10879
PM7_Electronic_Energy_ev	-45268.82744
PM7_Dipole_Debye	4.39053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.195
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	388.6
PM7_COSMO_Volue_cubic_ang	449.37
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	10.195
PM7_Energy_Gap_ev	10.234
PM7_Global_Hardness_ev	5.117
PM7_Global_Softness_ev	0.19542700801250734
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.27925
PM7_Electrophilicity_ev	2.5196486222395933
OPENEYE_Name	(2~{R},3~{S})-2-[[(2~{R},3~{S})-2-amino-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]propanoic acid
SMILES	C1(=O)CC2N1CC(O2)C(C(C(=O)NC(C(=O)O)C(C3CN4C(=O)CC4O3)O)N)O
Canonical_SMILES	O=C([C@@H]([C@@H]([C@@H]1O[C@@H]2N(C1)C(=O)C2)O)N)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/h18,26H
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)/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:5,6,7,8,9,10,1,2,11,12,13,14,15,16,3,4,19,20,17,18,21,22,28,29,23,27,24,25,26/rA:51cCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;/rC:0,-1.0001,0;11.6035,4.7086,0;5.3262,2.0088,0;7.6895,1.6255,0;;11.6035,3.7085,0;1.9511,-1.3093,0;9.6524,5.0178,0;2.5392,-.5002,0;9.0643,4.2087,0;1.0001,0,0;10.6034,3.7085,0;4.583,1.3397,0;7.0205,2.3687,0;3.8398,.6707,0;7.7637,3.0378,0;1,-1.0001,0;10.6035,4.7086,0;3.914,2.0829,0;6.2773,1.6997,0;-.7071,-1.7072,0;12.3106,5.4157,0;5.1184,2.9869,0;8.6677,1.8333,0;1.9514,.3089,0;9.6521,3.3996,0;7.3804,.6745,0;4.5089,-.0726,0;7.0946,3.781,0;-.5,0,0;0,.5,0;12.1035,3.7085,0;11.6035,3.2085,0;2.3841,-1.5594,0;1.7477,-1.766,0;9.2194,5.2678,0;9.8558,5.4745,0;2.9107,-.8348,0;8.6928,4.5433,0;.9219,.4939,0;10.6816,3.2146,0;4.9176,.9681,0;6.6859,2.7403,0;3.5053,1.0423,0;8.0982,2.6662,0;4.0685,2.5584,0;3.4249,1.979,0;6.3812,1.2106,0;7.7149,.3029,0;4.3543,-.5481,0;7.2492,4.2565,0;
Duplicates	ChEBI3734_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3734_s0_p0.sdf