CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02488_p7 (2759)

Formula C₁₂H₂₂N₃O₄

MW 272.32

InChIKey WOCXRZLDLXIZRL-VRPMPHCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP -2.4745

PSA 117.84

MR 78.2327

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.6945

PM7_Total_Energy_ev -3503.77306

PM7_Electronic_Energy_ev -25535.31628

PM7_Dipole_Debye 11.00587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.952

PM7_LUMO_Energy_ev -4.604

PM7_COSMO_Area_square_ang 294.98

PM7_COSMO_Volue_cubic_ang 341.56

PM7_Electron_Affinity_ev 4.604

PM7_Ionization_Energy_ev 12.952

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -8.778

PM7_Electronigativity_ev 8.778

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 9.230149017728797

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-1-[(2~{R})-2-hydroxy-4-isobutyl-5-oxo-1-(2-oxoethyl)imidazol-2-yl]propyl]ammonium

SMILES C1(=NC(N(C1=O)CC=O)(C(C(C)O)[NH3+])O)CC(C)C

Canonical_SMILES O=CCN1C(=O)C(=N[C@]1(O)[C@H]([C@H](O)C)[NH3+])CC(C)C

InChI 1/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/p+1/fC12H22N3O4/h13H/q+1

InChI_3D 1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/p+1/t8-,10+,12-/m1/s1

AuxInfo 1/1/N:5,6,7,9,3,8,11,12,1,10,2,4,15,13,14,17,19,16,18/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s3;s4;s5s6s8;s7s10;d1s4;s2s4s9;s10;d2;d3;s4;s12;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s18;s19;s15;/rC:;-.3065,.9519,0;.4965,4.2926,0;1.3131,.9519,0;-1.986,-1.0276,0;-1.7666,-2.4247,0;3.1914,4.1976,0;-.5889,-.8082,0;.498,3.2926,0;2.1896,2.4666,0;-1.1777,-1.6165,0;2.6905,3.3321,0;1.0014,0,0;.5007,1.5426,0;3.0551,1.9657,0;-1.2577,1.2606,0;1.3618,4.7939,0;2.226,.5437,0;3.556,2.8312,0;.0631,4.5419,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-2.061,-2.8288,0;2.7586,4.448,0;3.6241,3.9472,0;3.4418,4.6304,0;-.1847,-1.1027,0;-.993,-.5138,0;.998,3.2934,0;-.002,3.2918,0;1.7569,2.717,0;-.7736,-1.9109,0;2.2577,3.5825,0;3.3056,2.3985,0;3.4879,1.7153,0;2.2774,.0463,0;3.9893,3.0808,0;2.8047,1.5329,0;

Duplicates DB02488_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p7.sdf

Formula	C₁₂H₂₂N₃O₄
MW	272.32
InChIKey	WOCXRZLDLXIZRL-VRPMPHCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	-2.4745
PSA	117.84
MR	78.2327
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.6945
PM7_Total_Energy_ev	-3503.77306
PM7_Electronic_Energy_ev	-25535.31628
PM7_Dipole_Debye	11.00587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.952
PM7_LUMO_Energy_ev	-4.604
PM7_COSMO_Area_square_ang	294.98
PM7_COSMO_Volue_cubic_ang	341.56
PM7_Electron_Affinity_ev	4.604
PM7_Ionization_Energy_ev	12.952
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-8.778
PM7_Electronigativity_ev	8.778
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	9.230149017728797
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-1-[(2~{R})-2-hydroxy-4-isobutyl-5-oxo-1-(2-oxoethyl)imidazol-2-yl]propyl]ammonium
SMILES	C1(=NC(N(C1=O)CC=O)(C(C(C)O)[NH3+])O)CC(C)C
Canonical_SMILES	O=CCN1C(=O)C(=N[C@]1(O)[C@H]([C@H](O)C)[NH3+])CC(C)C
InChI	1/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/p+1/fC12H22N3O4/h13H/q+1
InChI_3D	1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/p+1/t8-,10+,12-/m1/s1
AuxInfo	1/1/N:5,6,7,9,3,8,11,12,1,10,2,4,15,13,14,17,19,16,18/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s3;s4;s5s6s8;s7s10;d1s4;s2s4s9;s10;d2;d3;s4;s12;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s18;s19;s15;/rC:;-.3065,.9519,0;.4965,4.2926,0;1.3131,.9519,0;-1.986,-1.0276,0;-1.7666,-2.4247,0;3.1914,4.1976,0;-.5889,-.8082,0;.498,3.2926,0;2.1896,2.4666,0;-1.1777,-1.6165,0;2.6905,3.3321,0;1.0014,0,0;.5007,1.5426,0;3.0551,1.9657,0;-1.2577,1.2606,0;1.3618,4.7939,0;2.226,.5437,0;3.556,2.8312,0;.0631,4.5419,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-2.061,-2.8288,0;2.7586,4.448,0;3.6241,3.9472,0;3.4418,4.6304,0;-.1847,-1.1027,0;-.993,-.5138,0;.998,3.2934,0;-.002,3.2918,0;1.7569,2.717,0;-.7736,-1.9109,0;2.2577,3.5825,0;3.3056,2.3985,0;3.4879,1.7153,0;2.2774,.0463,0;3.9893,3.0808,0;2.8047,1.5329,0;
Duplicates	DB02488_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p7.sdf