CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04686_p0_t0 (5005)

Formula C₁₅H₁₅N₃O₆

MW 333.3

InChIKey PGTRRWBPGBMHIF-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.44

logP -0.0658

PSA 153.52

MR 90.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.14107

PM7_Total_Energy_ev -4374.56735

PM7_Electronic_Energy_ev -31117.98828

PM7_Dipole_Debye 4.75736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 326.48

PM7_COSMO_Volue_cubic_ang 376.63

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 3.409133829118071

OPENEYE_Name (3~{S})-3-amino-3-[(4~{Z})-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-2-yl]propanoic acid

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

Canonical_SMILES OC(=O)CN1C(=O)/C(=C/c2ccc(cc2)O)/N=C1[C@H](CC(=O)O)N

InChI 1/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,13,14,5,6,15,7,11,12,9,8,18,16,17,22,20,23,21,24,19/E:(1,2)(3,4)(20,21)(22,23)/F:1,2,3,4,10,13,14,5,6,15,7,11,12,9,8,18,16,17,22,23,20,24,21,19/E:(1,2)(3,4)/rA:39cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;;s11;s12;s9s13;s7d9;s8s9s14;s15;d8;d11;d12;s6;s11;s12;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s18;s18;s22;s23;s24;/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;4.1675,1.8752,0;.4976,3.5426,0;3.216,1.5674,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;2.5723,.3082,0;-1.2577,1.2606,0;4.3767,2.853,0;1.3629,4.0439,0;1.0375,-4.4741,0;4.9098,1.205,0;-.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;3.0622,2.0431,0;3.3699,1.0917,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;2.2373,-.0629,0;3.0613,.2036,0;.743,-4.8782,0;5.3855,1.3589,0;-.3699,4.5413,0;

Duplicates DB04686_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t0.sdf

Formula	C₁₅H₁₅N₃O₆
MW	333.3
InChIKey	PGTRRWBPGBMHIF-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.44
logP	-0.0658
PSA	153.52
MR	90.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.14107
PM7_Total_Energy_ev	-4374.56735
PM7_Electronic_Energy_ev	-31117.98828
PM7_Dipole_Debye	4.75736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	326.48
PM7_COSMO_Volue_cubic_ang	376.63
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	3.409133829118071
OPENEYE_Name	(3~{S})-3-amino-3-[(4~{Z})-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-2-yl]propanoic acid
SMILES	c1cc(ccc1C=C2C(=O)N(C(=N2)C(CC(=O)O)N)CC(=O)O)O
Canonical_SMILES	OC(=O)CN1C(=O)/C(=C/c2ccc(cc2)O)/N=C1[C@H](CC(=O)O)N
InChI	1/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,13,14,5,6,15,7,11,12,9,8,18,16,17,22,20,23,21,24,19/E:(1,2)(3,4)(20,21)(22,23)/F:1,2,3,4,10,13,14,5,6,15,7,11,12,9,8,18,16,17,22,23,20,24,21,19/E:(1,2)(3,4)/rA:39cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;;;s11;s12;s9s13;s7d9;s8s9s14;s15;d8;d11;d12;s6;s11;s12;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s18;s18;s22;s23;s24;/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;4.1675,1.8752,0;.4976,3.5426,0;3.216,1.5674,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;2.5723,.3082,0;-1.2577,1.2606,0;4.3767,2.853,0;1.3629,4.0439,0;1.0375,-4.4741,0;4.9098,1.205,0;-.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;3.0622,2.0431,0;3.3699,1.0917,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;2.2373,-.0629,0;3.0613,.2036,0;.743,-4.8782,0;5.3855,1.3589,0;-.3699,4.5413,0;
Duplicates	DB04686_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t0.sdf