CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04567_p0_t1 (4871)

Formula C₁₅H₁₇N₃O₅

MW 319.32

InChIKey MRWQFJRMUYEZLS-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 5

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 0.25

logP -2.4737

PSA 143.19

MR 84.4384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.44368

PM7_Total_Energy_ev -4105.39762

PM7_Electronic_Energy_ev -29509.06184

PM7_Dipole_Debye 11.21751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 319.44

PM7_COSMO_Volue_cubic_ang 360.16

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.6149712014594737

OPENEYE_Name 2-[(2~{Z},4~{Z})-2-[(2~{R})-1-azaniumyl-2-hydroxy-propylidene]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-1-yl]acetate

SMILES c1cc(ccc1C=c2c(=O)n(c(=C(C(C)O)[NH3+])[nH]2)CC(=O)[O-])O

Canonical_SMILES OC(=O)Cn1c(=O)/c(=C/c2ccc(cc2)O)/[nH]/c/1=C([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/h2-6,8,17,19-20H,7,16H2,1H3,(H,21,22)/f/h16H

InChI_3D 1S/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/h2-6,8,17,19-20H,7,16H2,1H3,(H,21,22)/p+1/b11-6-,14-13-/t8-/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,10,14,15,5,6,7,12,11,9,8,18,16,17,23,22,19,21,20/E:(2,3)(4,5)(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;;s12;s11s13;s7s9;s8s9s14;s11;s12;d8;d12;s6;s15;s1;s2;s3;s4;s10;s13;s13;s13;s14;s14;s15;s16;s18;s18;s18;s22;s23;/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;2.2646,1.2597,0;.4976,3.5426,0;3.7491,-.0806,0;.4992,2.5426,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;-.3691,4.0413,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;2.3367,-.1527,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;3.414,-.4517,0;4.0841,.2905,0;4.1202,-.4156,0;.9992,2.5434,0;-.0008,2.5418,0;3.3419,.9607,0;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;.743,-4.8782,0;2.4906,-.6285,0;

Duplicates DB04567_p0_t1;DB04567_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p0_t1.sdf

Formula	C₁₅H₁₇N₃O₅
MW	319.32
InChIKey	MRWQFJRMUYEZLS-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	5
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	0.25
logP	-2.4737
PSA	143.19
MR	84.4384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.44368
PM7_Total_Energy_ev	-4105.39762
PM7_Electronic_Energy_ev	-29509.06184
PM7_Dipole_Debye	11.21751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	319.44
PM7_COSMO_Volue_cubic_ang	360.16
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.6149712014594737
OPENEYE_Name	2-[(2~{Z},4~{Z})-2-[(2~{R})-1-azaniumyl-2-hydroxy-propylidene]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-1-yl]acetate
SMILES	c1cc(ccc1C=c2c(=O)n(c(=C(C(C)O)[NH3+])[nH]2)CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cn1c(=O)/c(=C/c2ccc(cc2)O)/[nH]/c/1=C([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/h2-6,8,17,19-20H,7,16H2,1H3,(H,21,22)/f/h16H
InChI_3D	1S/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/h2-6,8,17,19-20H,7,16H2,1H3,(H,21,22)/p+1/b11-6-,14-13-/t8-/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,10,14,15,5,6,7,12,11,9,8,18,16,17,23,22,19,21,20/E:(2,3)(4,5)(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;;s12;s11s13;s7s9;s8s9s14;s11;s12;d8;d12;s6;s15;s1;s2;s3;s4;s10;s13;s13;s13;s14;s14;s15;s16;s18;s18;s18;s22;s23;/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;2.2646,1.2597,0;.4976,3.5426,0;3.7491,-.0806,0;.4992,2.5426,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;-.3691,4.0413,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;2.3367,-.1527,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;3.414,-.4517,0;4.0841,.2905,0;4.1202,-.4156,0;.9992,2.5434,0;-.0008,2.5418,0;3.3419,.9607,0;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;.743,-4.8782,0;2.4906,-.6285,0;
Duplicates	DB04567_p0_t1;DB04567_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04567_p0_t1.sdf