CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04668_p7 (4987)

Formula C₁₆H₁₄N₃O₆

MW 344.3

InChIKey HQWMTGYOYORUQE-IXEBZYQJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP 0.1278

PSA 156.47

MR 89.3

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.95751

PM7_Total_Energy_ev -4484.77871

PM7_Electronic_Energy_ev -32230.98157

PM7_Dipole_Debye 14.15534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.036

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 334.59

PM7_COSMO_Volue_cubic_ang 380.89

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 6.036

PM7_Energy_Gap_ev 6.356

PM7_Global_Hardness_ev 3.178

PM7_Global_Softness_ev 0.3146633102580239

PM7_Chemical_Potential_ev -2.858

PM7_Electronigativity_ev 2.858

PM7_Back_Donation_Energy_ev -0.7945

PM7_Electrophilicity_ev 1.2851107614852109

OPENEYE_Name 4-[(4~{E})-1-(carboxylatomethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-2-yl]-4-imino-butanoate

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

Canonical_SMILES OC(=O)Cn1c([nH]/c(=C/c2ccc(cc2)O)/c1=O)C(=N)CCC(=O)O

InChI 1/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17,20H,5-6,8H2,(H,21,22)(H,23,24)/p-1/fC16H14N3O6/h18H/q-1

InChI_3D 1S/C16H16N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17-18,20H,5-6,8H2,(H,21,22)(H,23,24)/b12-7+,17-11-

AuxInfo 1/1/N:1,2,3,4,14,15,10,16,5,6,11,7,12,13,9,8,18,17,19,23,21,24,22,25,20/E:(1,2)(3,4)(21,22)(23,24)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;s9;;;s11;s12s14;s13;s7d9;w11;s8s9s16;d8;d12;d13;s6;s12;s13;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s18;s23;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;2.2646,1.2597,0;2.8922,4.1933,0;.4976,3.5426,0;2.4738,2.2375,0;2.683,3.2154,0;.4992,2.5426,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;-1.2577,1.2606,0;3.8437,4.501,0;1.3629,4.0439,0;1.0375,-4.4741,0;2.1499,4.8634,0;-.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;1.9848,2.3421,0;2.9627,2.1329,0;3.1719,3.1108,0;2.1941,3.32,0;.9992,2.5434,0;-.0008,2.5418,0;3.4826,.7434,0;.743,-4.8782,0;1.2948,-.4048,0;

Duplicates DB04668_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p7.sdf

Formula	C₁₆H₁₄N₃O₆
MW	344.3
InChIKey	HQWMTGYOYORUQE-IXEBZYQJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	0.1278
PSA	156.47
MR	89.3
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.95751
PM7_Total_Energy_ev	-4484.77871
PM7_Electronic_Energy_ev	-32230.98157
PM7_Dipole_Debye	14.15534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.036
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	334.59
PM7_COSMO_Volue_cubic_ang	380.89
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	6.036
PM7_Energy_Gap_ev	6.356
PM7_Global_Hardness_ev	3.178
PM7_Global_Softness_ev	0.3146633102580239
PM7_Chemical_Potential_ev	-2.858
PM7_Electronigativity_ev	2.858
PM7_Back_Donation_Energy_ev	-0.7945
PM7_Electrophilicity_ev	1.2851107614852109
OPENEYE_Name	4-[(4~{E})-1-(carboxylatomethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-2-yl]-4-imino-butanoate
SMILES	c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C(=N)CCC(=O)[O-])CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cn1c([nH]/c(=C/c2ccc(cc2)O)/c1=O)C(=N)CCC(=O)O
InChI	1/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17,20H,5-6,8H2,(H,21,22)(H,23,24)/p-1/fC16H14N3O6/h18H/q-1
InChI_3D	1S/C16H16N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17-18,20H,5-6,8H2,(H,21,22)(H,23,24)/b12-7+,17-11-
AuxInfo	1/1/N:1,2,3,4,14,15,10,16,5,6,11,7,12,13,9,8,18,17,19,23,21,24,22,25,20/E:(1,2)(3,4)(21,22)(23,24)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;s9;;;s11;s12s14;s13;s7d9;w11;s8s9s16;d8;d12;d13;s6;s12;s13;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s18;s23;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;2.2646,1.2597,0;2.8922,4.1933,0;.4976,3.5426,0;2.4738,2.2375,0;2.683,3.2154,0;.4992,2.5426,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;-1.2577,1.2606,0;3.8437,4.501,0;1.3629,4.0439,0;1.0375,-4.4741,0;2.1499,4.8634,0;-.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;1.9848,2.3421,0;2.9627,2.1329,0;3.1719,3.1108,0;2.1941,3.32,0;.9992,2.5434,0;-.0008,2.5418,0;3.4826,.7434,0;.743,-4.8782,0;1.2948,-.4048,0;
Duplicates	DB04668_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p7.sdf