CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03998_p7_t0 (4291)

Formula C₁₃H₁₄N₃O₄

MW 276.27

InChIKey IZZXWFHPOZIXIE-MFPAPJIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP -1.4627

PSA 122.96

MR 73.4816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.78419

PM7_Total_Energy_ev -3516.68582

PM7_Electronic_Energy_ev -23358.96625

PM7_Dipole_Debye 8.81588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.629

PM7_LUMO_Energy_ev -5.923

PM7_COSMO_Area_square_ang 281.15

PM7_COSMO_Volue_cubic_ang 308.89

PM7_Electron_Affinity_ev 5.923

PM7_Ionization_Energy_ev 12.629

PM7_Energy_Gap_ev 6.706

PM7_Global_Hardness_ev 3.353

PM7_Global_Softness_ev 0.29824038174768863

PM7_Chemical_Potential_ev -9.276

PM7_Electronigativity_ev 9.276

PM7_Back_Donation_Energy_ev -0.83825

PM7_Electrophilicity_ev 12.830923948702655

OPENEYE_Name 2-[(4~{Z})-2-(azaniumylmethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate

SMILES c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C[NH3+])CC(=O)[O-])O

Canonical_SMILES [NH3+]Cc1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O

InChI 1/C13H13N3O4/c14-6-11-15-10(13(20)16(11)7-12(18)19)5-8-1-3-9(17)4-2-8/h1-5,17H,6-7,14H2,(H,18,19)/p+1/fC13H14N3O4/h14-15H/q+1

InChI_3D 1S/C13H14N3O4/c14-6-11-15-10(13(20)16(11)7-12(18)19)5-8-1-3-9(17)4-2-8/h1-5,15,17H,6-7,14H2,(H,18,19)/p+1/b10-5-

AuxInfo 1/1/N:1,2,3,4,10,12,13,5,6,7,9,11,8,16,14,15,19,18,20,17/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCN+NN+OOOO-HHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;s9;s11;s7d9;s8s9s13;s12;d8;d11;s6;s11;s1;s2;s3;s4;s10;s12;s12;s13;s13;s16;s16;s19;s14;s16;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;.4976,3.5426,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-.3691,4.0413,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;2.1107,1.7354,0;2.4184,.7839,0;.9992,2.5434,0;-.0008,2.5418,0;3.0622,2.0431,0;3.3699,1.0917,0;.743,-4.8782,0;1.2948,-.4048,0;3.6918,1.7213,0;

Duplicates DB03998_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03998_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03998_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03998_p7_t0.sdf

Formula	C₁₃H₁₄N₃O₄
MW	276.27
InChIKey	IZZXWFHPOZIXIE-MFPAPJIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	-1.4627
PSA	122.96
MR	73.4816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.78419
PM7_Total_Energy_ev	-3516.68582
PM7_Electronic_Energy_ev	-23358.96625
PM7_Dipole_Debye	8.81588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.629
PM7_LUMO_Energy_ev	-5.923
PM7_COSMO_Area_square_ang	281.15
PM7_COSMO_Volue_cubic_ang	308.89
PM7_Electron_Affinity_ev	5.923
PM7_Ionization_Energy_ev	12.629
PM7_Energy_Gap_ev	6.706
PM7_Global_Hardness_ev	3.353
PM7_Global_Softness_ev	0.29824038174768863
PM7_Chemical_Potential_ev	-9.276
PM7_Electronigativity_ev	9.276
PM7_Back_Donation_Energy_ev	-0.83825
PM7_Electrophilicity_ev	12.830923948702655
OPENEYE_Name	2-[(4~{Z})-2-(azaniumylmethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate
SMILES	c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C[NH3+])CC(=O)[O-])O
Canonical_SMILES	[NH3+]Cc1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O
InChI	1/C13H13N3O4/c14-6-11-15-10(13(20)16(11)7-12(18)19)5-8-1-3-9(17)4-2-8/h1-5,17H,6-7,14H2,(H,18,19)/p+1/fC13H14N3O4/h14-15H/q+1
InChI_3D	1S/C13H14N3O4/c14-6-11-15-10(13(20)16(11)7-12(18)19)5-8-1-3-9(17)4-2-8/h1-5,15,17H,6-7,14H2,(H,18,19)/p+1/b10-5-
AuxInfo	1/1/N:1,2,3,4,10,12,13,5,6,7,9,11,8,16,14,15,19,18,20,17/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCN+NN+OOOO-HHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;s9;s11;s7d9;s8s9s13;s12;d8;d11;s6;s11;s1;s2;s3;s4;s10;s12;s12;s13;s13;s16;s16;s19;s14;s16;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;.4976,3.5426,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-.3691,4.0413,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;2.1107,1.7354,0;2.4184,.7839,0;.9992,2.5434,0;-.0008,2.5418,0;3.0622,2.0431,0;3.3699,1.0917,0;.743,-4.8782,0;1.2948,-.4048,0;3.6918,1.7213,0;
Duplicates	DB03998_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03998_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03998_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03998_p7_t0.sdf