CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06297_p7_t0 (5778)

Formula C₉H₁₆N₃O₅

MW 246.24

InChIKey AMXVYJYMZLDINS-LZJLFHFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.6

logP -1.4304

PSA 145.09

MR 57.7721

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.95664

PM7_Total_Energy_ev -3348.31161

PM7_Electronic_Energy_ev -20822.24696

PM7_Dipole_Debye 7.07452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.714

PM7_LUMO_Energy_ev -5.437

PM7_COSMO_Area_square_ang 263.4

PM7_COSMO_Volue_cubic_ang 280.94

PM7_Electron_Affinity_ev 5.437

PM7_Ionization_Energy_ev 13.714

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -9.5755

PM7_Electronigativity_ev 9.5755

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 11.077709345173371

OPENEYE_Name 1-[5-[(1~{R},2~{S},3~{R})-1,2,3,4-tetrahydroxybutyl]-1~{H}-imidazol-3-ium-2-yl]ethanone oxime

SMILES c1c([nH]c([nH+]1)C(=NO)C)C(C(C(CO)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H](c1c[nH]c([nH]1)/C(=N/O)/C)O)O)O

InChI 1/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/p+1/fC9H16N3O5/h10-11H/q+1

InChI_3D 1S/C9H16N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,10-11,13-17H,3H2,1H3/b12-4+/t6-,7-,8-/m1/s1

AuxInfo 1/1/N:5,1,6,4,2,8,7,9,3,10,12,11,13,15,14,16,17/F:m/rA:33cCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;;s2;s6;s7s8;s1d3;w4;s2s3;s6;s7;s8;s9;s11;s1;s5;s5;s5;s6;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;2.4738,2.2375,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;-5.0624,2.4952,0;-1.5663,.3094,0;-3.4687,.9267,0;-1.9002,2.5204,0;3.9583,.8973,0;-.2944,-.4041,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-1.1034,1.7361,0;-3.0057,2.3534,0;-2.3632,1.0936,0;.4999,2.0426,0;-5.1665,2.9842,0;-1.2316,-.0621,0;-3.9577,.8225,0;-1.4112,2.6245,0;4.3294,.5622,0;1.2948,-.4048,0;

Duplicates DB06297_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06297_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06297_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06297_p7_t0.sdf

Formula	C₉H₁₆N₃O₅
MW	246.24
InChIKey	AMXVYJYMZLDINS-LZJLFHFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.6
logP	-1.4304
PSA	145.09
MR	57.7721
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.95664
PM7_Total_Energy_ev	-3348.31161
PM7_Electronic_Energy_ev	-20822.24696
PM7_Dipole_Debye	7.07452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.714
PM7_LUMO_Energy_ev	-5.437
PM7_COSMO_Area_square_ang	263.4
PM7_COSMO_Volue_cubic_ang	280.94
PM7_Electron_Affinity_ev	5.437
PM7_Ionization_Energy_ev	13.714
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-9.5755
PM7_Electronigativity_ev	9.5755
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	11.077709345173371
OPENEYE_Name	1-[5-[(1~{R},2~{S},3~{R})-1,2,3,4-tetrahydroxybutyl]-1~{H}-imidazol-3-ium-2-yl]ethanone oxime
SMILES	c1c([nH]c([nH+]1)C(=NO)C)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](c1c[nH]c([nH]1)/C(=N/O)/C)O)O)O
InChI	1/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/p+1/fC9H16N3O5/h10-11H/q+1
InChI_3D	1S/C9H16N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,10-11,13-17H,3H2,1H3/b12-4+/t6-,7-,8-/m1/s1
AuxInfo	1/1/N:5,1,6,4,2,8,7,9,3,10,12,11,13,15,14,16,17/F:m/rA:33cCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;;s2;s6;s7s8;s1d3;w4;s2s3;s6;s7;s8;s9;s11;s1;s5;s5;s5;s6;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;2.4738,2.2375,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;-5.0624,2.4952,0;-1.5663,.3094,0;-3.4687,.9267,0;-1.9002,2.5204,0;3.9583,.8973,0;-.2944,-.4041,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-1.1034,1.7361,0;-3.0057,2.3534,0;-2.3632,1.0936,0;.4999,2.0426,0;-5.1665,2.9842,0;-1.2316,-.0621,0;-3.9577,.8225,0;-1.4112,2.6245,0;4.3294,.5622,0;1.2948,-.4048,0;
Duplicates	DB06297_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06297_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06297_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06297_p7_t0.sdf