CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04686_p7_t0 (5007)

Formula C₁₅H₁₅N₃O₆

MW 333.3

InChIKey PGTRRWBPGBMHIF-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.35

logP -1.4469

PSA 160.26

MR 84.8674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.2181

PM7_Total_Energy_ev -4372.40582

PM7_Electronic_Energy_ev -31707.52211

PM7_Dipole_Debye 4.96999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev -2.636

PM7_COSMO_Area_square_ang 314.67

PM7_COSMO_Volue_cubic_ang 360.21

PM7_Electron_Affinity_ev 2.636

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -6.1755

PM7_Electronigativity_ev 6.1755

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 5.387314627772284

OPENEYE_Name (3~{S})-3-azaniumyl-3-[(4~{Z})-1-(carboxylatomethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-2-yl]propanoate

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

Canonical_SMILES OC(=O)Cn1c(=O)/c(=C/c2ccc(cc2)O)/[nH]c1[C@H](CC(=O)O)[NH3+]

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/h16-17H

InChI_3D 1S/C15H16N3O6/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/h1-5,10,17,19H,6-7,16H2,(H,20,21)(H,22,23)/p+1/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:m/E:m/rA:39cCCCCCCCCCCCCCCCN+NN+OOOOO-O-HHHHHHHHHHHHHHH/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;s16;s18;/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;2.8801,-.6433,0;.4976,3.5426,0;2.5723,.3082,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-1.2577,1.2606,0;3.8579,-.8525,0;1.3629,4.0439,0;1.0375,-4.4741,0;2.21,-1.3855,0;-.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;3.0481,.4621,0;2.0966,.1543,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;.743,-4.8782,0;1.2948,-.4048,0;3.6918,1.7213,0;

Duplicates DB04686_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p7_t0.sdf

Formula	C₁₅H₁₅N₃O₆
MW	333.3
InChIKey	PGTRRWBPGBMHIF-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.35
logP	-1.4469
PSA	160.26
MR	84.8674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.2181
PM7_Total_Energy_ev	-4372.40582
PM7_Electronic_Energy_ev	-31707.52211
PM7_Dipole_Debye	4.96999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	-2.636
PM7_COSMO_Area_square_ang	314.67
PM7_COSMO_Volue_cubic_ang	360.21
PM7_Electron_Affinity_ev	2.636
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-6.1755
PM7_Electronigativity_ev	6.1755
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	5.387314627772284
OPENEYE_Name	(3~{S})-3-azaniumyl-3-[(4~{Z})-1-(carboxylatomethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazol-3-ium-2-yl]propanoate
SMILES	c1cc(ccc1C=C2C(=O)N(C(=[NH+]2)C(CC(=O)[O-])[NH3+])CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cn1c(=O)/c(=C/c2ccc(cc2)O)/[nH]c1[C@H](CC(=O)O)[NH3+]
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/h16-17H
InChI_3D	1S/C15H16N3O6/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/h1-5,10,17,19H,6-7,16H2,(H,20,21)(H,22,23)/p+1/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:m/E:m/rA:39cCCCCCCCCCCCCCCCN+NN+OOOOO-O-HHHHHHHHHHHHHHH/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;s16;s18;/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;2.8801,-.6433,0;.4976,3.5426,0;2.5723,.3082,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-1.2577,1.2606,0;3.8579,-.8525,0;1.3629,4.0439,0;1.0375,-4.4741,0;2.21,-1.3855,0;-.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;3.0481,.4621,0;2.0966,.1543,0;.9992,2.5434,0;-.0008,2.5418,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;.743,-4.8782,0;1.2948,-.4048,0;3.6918,1.7213,0;
Duplicates	DB04686_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p7_t0.sdf