CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03537_p0_t0 (3814)

Formula C₁₄H₁₅N₃O₅

MW 305.29

InChIKey XSUILVORURXWDH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.26

logP -0.5482

PSA 136.45

MR 84.947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.53382

PM7_Total_Energy_ev -3955.86879

PM7_Electronic_Energy_ev -26949.40758

PM7_Dipole_Debye 5.29388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 314.98

PM7_COSMO_Volue_cubic_ang 349.72

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.3376996609285343

OPENEYE_Name 2-[(4~{Z})-2-[(1~{R})-1-amino-2-hydroxy-ethyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-1-yl]acetic acid

SMILES c1cc(ccc1C=C2C(=O)N(C(=N2)C(CO)N)CC(=O)O)O

Canonical_SMILES OC[C@@H](C1=N/C(=Cc2ccc(cc2)O)/C(=O)N1CC(=O)O)N

InChI 1/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/f/h20H

InChI_3D 1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/b11-5-/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,12,13,5,6,14,7,11,9,8,17,15,16,22,20,19,21,18/E:(1,2)(3,4)(20,21)/F:1,2,3,4,10,12,13,5,6,14,7,11,9,8,17,15,16,22,20,21,19,18/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;s11;;s9s13;s7d9;s8s9s12;s14;d8;d11;s6;s11;s13;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s17;s17;s20;s21;s22;/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;.4992,2.5426,0;3.216,1.5674,0;2.2646,1.2597,0;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;.9992,2.5434,0;-.0008,2.5418,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.2373,-.0629,0;3.0613,.2036,0;.743,-4.8782,0;-.3699,4.5413,0;4.5386,1.5401,0;

Duplicates DB03537_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t0.sdf

Formula	C₁₄H₁₅N₃O₅
MW	305.29
InChIKey	XSUILVORURXWDH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.26
logP	-0.5482
PSA	136.45
MR	84.947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.53382
PM7_Total_Energy_ev	-3955.86879
PM7_Electronic_Energy_ev	-26949.40758
PM7_Dipole_Debye	5.29388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	314.98
PM7_COSMO_Volue_cubic_ang	349.72
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.3376996609285343
OPENEYE_Name	2-[(4~{Z})-2-[(1~{R})-1-amino-2-hydroxy-ethyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-1-yl]acetic acid
SMILES	c1cc(ccc1C=C2C(=O)N(C(=N2)C(CO)N)CC(=O)O)O
Canonical_SMILES	OC[C@@H](C1=N/C(=Cc2ccc(cc2)O)/C(=O)N1CC(=O)O)N
InChI	1/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/f/h20H
InChI_3D	1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,18-19H,6-7,15H2,(H,20,21)/b11-5-/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,12,13,5,6,14,7,11,9,8,17,15,16,22,20,19,21,18/E:(1,2)(3,4)(20,21)/F:1,2,3,4,10,12,13,5,6,14,7,11,9,8,17,15,16,22,20,21,19,18/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;s11;;s9s13;s7d9;s8s9s12;s14;d8;d11;s6;s11;s13;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s17;s17;s20;s21;s22;/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;.4992,2.5426,0;3.216,1.5674,0;2.2646,1.2597,0;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;.9992,2.5434,0;-.0008,2.5418,0;3.3699,1.0917,0;3.0622,2.0431,0;2.1107,1.7354,0;2.2373,-.0629,0;3.0613,.2036,0;.743,-4.8782,0;-.3699,4.5413,0;4.5386,1.5401,0;
Duplicates	DB03537_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t0.sdf