CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13319_t0 (11055)

Formula C₁₁H₁₃N₃O₅

MW 267.24

InChIKey GCHKUUOPYMFGEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 1.2784

PSA 110.85

MR 66.3415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.78963

PM7_Total_Energy_ev -3557.70077

PM7_Electronic_Energy_ev -22333.42047

PM7_Dipole_Debye 4.92328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.322

PM7_LUMO_Energy_ev -1.726

PM7_COSMO_Area_square_ang 281.17

PM7_COSMO_Volue_cubic_ang 306.31

PM7_Electron_Affinity_ev 1.726

PM7_Ionization_Energy_ev 10.322

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -6.024

PM7_Electronigativity_ev 6.024

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 4.221565379246161

OPENEYE_Name ethyl (2~{E})-2-[(1-methyl-5-nitro-imidazol-2-yl)methylene]-3-oxo-butanoate

SMILES c1c(n(c(n1)C=C(C(=O)C)C(=O)OCC)C)[N+](=O)[O-]

Canonical_SMILES CCOC(=O)/C(=C/c1ncc(n1C)[N](=O)O)/C(=O)C

InChI 1/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3

InChI_3D 1S/C11H14N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3,(H,17,18)/b8-5+

AuxInfo 1/0/N:9,8,10,11,4,1,6,5,3,2,7,12,13,14,16,17,15,18,19/E:(17,18)/CRV:14.5/rA:32nCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHH/rB:d1;;s3;w4;s5;s5;s6;;;s9;s1d3;s2s3s10;s2;s14;d6;d7;d14;s7s11;s1;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;3.0068,.5895,0;3.9583,.8973,0;2.7976,-.3883,0;4.1675,1.8752,0;3.1214,-3.0142,0;.4992,2.5426,0;3.3307,-2.0363,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;4.7005,.2272,0;1.8461,-.6961,0;-1.466,2.2386,0;3.5399,-1.0584,0;-.2944,-.4041,0;2.3692,1.7486,0;3.6786,1.9798,0;4.6564,1.7706,0;4.2721,2.3641,0;3.6104,-3.1188,0;2.6325,-2.9096,0;3.0168,-3.5031,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.8417,-1.9317,0;3.8196,-2.1409,0;

Duplicates DB13319_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13319_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13319_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13319_t0.sdf

Formula	C₁₁H₁₃N₃O₅
MW	267.24
InChIKey	GCHKUUOPYMFGEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	1.2784
PSA	110.85
MR	66.3415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.78963
PM7_Total_Energy_ev	-3557.70077
PM7_Electronic_Energy_ev	-22333.42047
PM7_Dipole_Debye	4.92328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.322
PM7_LUMO_Energy_ev	-1.726
PM7_COSMO_Area_square_ang	281.17
PM7_COSMO_Volue_cubic_ang	306.31
PM7_Electron_Affinity_ev	1.726
PM7_Ionization_Energy_ev	10.322
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-6.024
PM7_Electronigativity_ev	6.024
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	4.221565379246161
OPENEYE_Name	ethyl (2~{E})-2-[(1-methyl-5-nitro-imidazol-2-yl)methylene]-3-oxo-butanoate
SMILES	c1c(n(c(n1)C=C(C(=O)C)C(=O)OCC)C)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)/C(=C/c1ncc(n1C)[N](=O)O)/C(=O)C
InChI	1/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3
InChI_3D	1S/C11H14N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3,(H,17,18)/b8-5+
AuxInfo	1/0/N:9,8,10,11,4,1,6,5,3,2,7,12,13,14,16,17,15,18,19/E:(17,18)/CRV:14.5/rA:32nCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHH/rB:d1;;s3;w4;s5;s5;s6;;;s9;s1d3;s2s3s10;s2;s14;d6;d7;d14;s7s11;s1;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;3.0068,.5895,0;3.9583,.8973,0;2.7976,-.3883,0;4.1675,1.8752,0;3.1214,-3.0142,0;.4992,2.5426,0;3.3307,-2.0363,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;4.7005,.2272,0;1.8461,-.6961,0;-1.466,2.2386,0;3.5399,-1.0584,0;-.2944,-.4041,0;2.3692,1.7486,0;3.6786,1.9798,0;4.6564,1.7706,0;4.2721,2.3641,0;3.6104,-3.1188,0;2.6325,-2.9096,0;3.0168,-3.5031,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.8417,-1.9317,0;3.8196,-2.1409,0;
Duplicates	DB13319_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13319_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13319_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13319_t0.sdf