CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04668_p0 (4986)

Formula C₁₆H₁₅N₃O₆

MW 345.31

InChIKey HQWMTGYOYORUQE-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.76

logP 0.4162

PSA 151.35

MR 96.0543

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.03065

PM7_Total_Energy_ev -4496.87004

PM7_Electronic_Energy_ev -31692.33005

PM7_Dipole_Debye 3.60301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 348.87

PM7_COSMO_Volue_cubic_ang 389.15

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.3765

PM7_Electronigativity_ev 5.3765

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.709322757602977

OPENEYE_Name 4-[(4~{E})-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-2-yl]-4-imino-butanoic acid

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

Canonical_SMILES OC(=O)CN1C(=O)/C(=Cc2ccc(cc2)O)/N=C1C(=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)/f/h21,23H

InChI_3D 1S/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)/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:1,2,3,4,14,15,10,16,5,6,11,7,12,13,9,8,18,17,19,23,24,21,25,22,20/E:(1,2)(3,4)/rA:40nCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/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;s24;s25;/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;2.2545,5.3523,0;-.3699,4.5413,0;

Duplicates DB04668_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p0.sdf

Formula	C₁₆H₁₅N₃O₆
MW	345.31
InChIKey	HQWMTGYOYORUQE-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.76
logP	0.4162
PSA	151.35
MR	96.0543
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.03065
PM7_Total_Energy_ev	-4496.87004
PM7_Electronic_Energy_ev	-31692.33005
PM7_Dipole_Debye	3.60301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	348.87
PM7_COSMO_Volue_cubic_ang	389.15
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.3765
PM7_Electronigativity_ev	5.3765
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.709322757602977
OPENEYE_Name	4-[(4~{E})-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-2-yl]-4-imino-butanoic acid
SMILES	c1cc(ccc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)O)CC(=O)O)O
Canonical_SMILES	OC(=O)CN1C(=O)/C(=Cc2ccc(cc2)O)/N=C1C(=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)/f/h21,23H
InChI_3D	1S/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)/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:1,2,3,4,14,15,10,16,5,6,11,7,12,13,9,8,18,17,19,23,24,21,25,22,20/E:(1,2)(3,4)/rA:40nCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/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;s24;s25;/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;2.2545,5.3523,0;-.3699,4.5413,0;
Duplicates	DB04668_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04668_p0.sdf