CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03537_p7_t0 (3816)

Formula C₁₄H₁₆N₃O₅

MW 306.3

InChIKey XSUILVORURXWDH-DXSHYODINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 -3.21

logP -1.9293

PSA 143.19

MR 79.4504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.6645

PM7_Total_Energy_ev -3961.59302

PM7_Electronic_Energy_ev -28060.9826

PM7_Dipole_Debye 7.64202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.467

PM7_LUMO_Energy_ev -5.583

PM7_COSMO_Area_square_ang 299.52

PM7_COSMO_Volue_cubic_ang 340.19

PM7_Electron_Affinity_ev 5.583

PM7_Ionization_Energy_ev 12.467

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -9.025

PM7_Electronigativity_ev 9.025

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 11.831874636839046

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

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

Canonical_SMILES OC[C@@H](c1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)[NH3+]

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)/p+1/fC14H16N3O5/h15-16H/q+1

InChI_3D 1S/C14H16N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,16,18-19H,6-7,15H2,(H,20,21)/p+1/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:m/E:m/rA:38cCCCCCCCCCCCCCCN+NN+OOOO-OHHHHHHHHHHHHHHHH/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;s22;s15;s17;/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;2.5723,.3082,0;2.2646,1.2597,0;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;2.8801,-.6433,0;-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;2.0966,.1543,0;3.0481,.4621,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;.743,-4.8782,0;2.545,-1.0144,0;1.2948,-.4048,0;3.6918,1.7213,0;

Duplicates DB03537_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p7_t0.sdf

Formula	C₁₄H₁₆N₃O₅
MW	306.3
InChIKey	XSUILVORURXWDH-DXSHYODINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	-3.21
logP	-1.9293
PSA	143.19
MR	79.4504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.6645
PM7_Total_Energy_ev	-3961.59302
PM7_Electronic_Energy_ev	-28060.9826
PM7_Dipole_Debye	7.64202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.467
PM7_LUMO_Energy_ev	-5.583
PM7_COSMO_Area_square_ang	299.52
PM7_COSMO_Volue_cubic_ang	340.19
PM7_Electron_Affinity_ev	5.583
PM7_Ionization_Energy_ev	12.467
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-9.025
PM7_Electronigativity_ev	9.025
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	11.831874636839046
OPENEYE_Name	2-[(4~{Z})-2-[(1~{R})-1-azaniumyl-2-hydroxy-ethyl]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-1-yl]acetate
SMILES	c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C(CO)[NH3+])CC(=O)[O-])O
Canonical_SMILES	OC[C@@H](c1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)[NH3+]
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)/p+1/fC14H16N3O5/h15-16H/q+1
InChI_3D	1S/C14H16N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,10,16,18-19H,6-7,15H2,(H,20,21)/p+1/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:m/E:m/rA:38cCCCCCCCCCCCCCCN+NN+OOOO-OHHHHHHHHHHHHHHHH/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;s22;s15;s17;/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;2.5723,.3082,0;2.2646,1.2597,0;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;2.8801,-.6433,0;-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;2.0966,.1543,0;3.0481,.4621,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;.743,-4.8782,0;2.545,-1.0144,0;1.2948,-.4048,0;3.6918,1.7213,0;
Duplicates	DB03537_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p7_t0.sdf