CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04567_p7_t0 (4872)

Formula C₁₅H₁₈N₃O₅

MW 320.32

InChIKey UZCDFHUXSDKGEZ-OSAFUUNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.68

logP -1.5408

PSA 143.19

MR 84.2574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.76832

PM7_Total_Energy_ev -4111.52442

PM7_Electronic_Energy_ev -30377.65998

PM7_Dipole_Debye 15.41357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.791

PM7_LUMO_Energy_ev -5.747

PM7_COSMO_Area_square_ang 319.86

PM7_COSMO_Volue_cubic_ang 371.71

PM7_Electron_Affinity_ev 5.747

PM7_Ionization_Energy_ev 11.791

PM7_Energy_Gap_ev 6.044

PM7_Global_Hardness_ev 3.022

PM7_Global_Softness_ev 0.3309066843150232

PM7_Chemical_Potential_ev -8.769

PM7_Electronigativity_ev 8.769

PM7_Back_Donation_Energy_ev -0.7555

PM7_Electrophilicity_ev 12.722594473858372

OPENEYE_Name 2-[(4~{Z})-2-[(1~{R},2~{R})-1-azaniumyl-2-hydroxy-propyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate

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

Canonical_SMILES OC(=O)Cn1c(=O)/c(=C/c2ccc(cc2)O)/[nH]c1[C@H]([C@H](O)C)[NH3+]

InChI 1/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/p+1/fC15H18N3O5/h16-17H/q+1

InChI_3D 1S/C15H18N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,17,19-20H,7,16H2,1H3,(H,21,22)/p+1/b11-6-/t8-,13+/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,10,13,15,5,6,7,11,14,9,8,18,16,17,23,21,20,22,19/E:(2,3)(4,5)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NN+OOOO-OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;;s11;s9;s12s14;s7d9;s8s9s13;s14;d8;d11;s6;s11;s15;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s14;s15;s18;s18;s21;s23;s16;s18;/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;2.9083,2.5189,0;.4992,2.5426,0;2.2646,1.2597,0;3.216,1.5674,0;1.0014,0,0;.5007,1.5426,0;2.5723,.3082,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-.3691,4.0413,0;4.1675,1.8752,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;3.384,2.6728,0;2.7544,2.9946,0;2.4325,2.365,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;3.3699,1.0917,0;2.0966,.1543,0;3.0481,.4621,0;.743,-4.8782,0;4.5386,1.5401,0;1.2948,-.4048,0;2.7262,-.1675,0;

Duplicates DB04567_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p7_t0.sdf

Formula	C₁₅H₁₈N₃O₅
MW	320.32
InChIKey	UZCDFHUXSDKGEZ-OSAFUUNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.68
logP	-1.5408
PSA	143.19
MR	84.2574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.76832
PM7_Total_Energy_ev	-4111.52442
PM7_Electronic_Energy_ev	-30377.65998
PM7_Dipole_Debye	15.41357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.791
PM7_LUMO_Energy_ev	-5.747
PM7_COSMO_Area_square_ang	319.86
PM7_COSMO_Volue_cubic_ang	371.71
PM7_Electron_Affinity_ev	5.747
PM7_Ionization_Energy_ev	11.791
PM7_Energy_Gap_ev	6.044
PM7_Global_Hardness_ev	3.022
PM7_Global_Softness_ev	0.3309066843150232
PM7_Chemical_Potential_ev	-8.769
PM7_Electronigativity_ev	8.769
PM7_Back_Donation_Energy_ev	-0.7555
PM7_Electrophilicity_ev	12.722594473858372
OPENEYE_Name	2-[(4~{Z})-2-[(1~{R},2~{R})-1-azaniumyl-2-hydroxy-propyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate
SMILES	c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C(C(C)O)[NH3+])CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cn1c(=O)/c(=C/c2ccc(cc2)O)/[nH]c1[C@H]([C@H](O)C)[NH3+]
InChI	1/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/p+1/fC15H18N3O5/h16-17H/q+1
InChI_3D	1S/C15H18N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,17,19-20H,7,16H2,1H3,(H,21,22)/p+1/b11-6-/t8-,13+/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,10,13,15,5,6,7,11,14,9,8,18,16,17,23,21,20,22,19/E:(2,3)(4,5)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NN+OOOO-OHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;;s11;s9;s12s14;s7d9;s8s9s13;s14;d8;d11;s6;s11;s15;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s14;s15;s18;s18;s21;s23;s16;s18;/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;2.9083,2.5189,0;.4992,2.5426,0;2.2646,1.2597,0;3.216,1.5674,0;1.0014,0,0;.5007,1.5426,0;2.5723,.3082,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-.3691,4.0413,0;4.1675,1.8752,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;3.384,2.6728,0;2.7544,2.9946,0;2.4325,2.365,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;3.3699,1.0917,0;2.0966,.1543,0;3.0481,.4621,0;.743,-4.8782,0;4.5386,1.5401,0;1.2948,-.4048,0;2.7262,-.1675,0;
Duplicates	DB04567_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p7_t0.sdf