CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04686_p0_t1 (5006)

Formula C₁₅H₁₄N₃O₆

MW 332.29

InChIKey IZNKILIAYBWCMW-VELOGYBINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

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 -2.42

logP -2.3798

PSA 160.26

MR 85.0484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.42873

PM7_Total_Energy_ev -4363.28664

PM7_Electronic_Energy_ev -30429.52639

PM7_Dipole_Debye 15.64834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.833

PM7_LUMO_Energy_ev 1.169

PM7_COSMO_Area_square_ang 326.99

PM7_COSMO_Volue_cubic_ang 361.23

PM7_Electron_Affinity_ev -1.169

PM7_Ionization_Energy_ev 5.833

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -2.332

PM7_Electronigativity_ev 2.332

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 0.7766672379320194

OPENEYE_Name (3~{Z})-3-azaniumyl-3-[(4~{Z})-1-(carboxylatomethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-2-ylidene]propanoate

SMILES c1cc(ccc1C=c2c(=O)n(c(=C(CC(=O)[O-])[NH3+])[nH]2)CC(=O)[O-])O

Canonical_SMILES OC(=O)Cn1c(=O)/c(=C/c2ccc(cc2)O)/[nH]/c/1=C(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/h1-5,17,19H,6-7,16H2,(H,20,21)(H,22,23)/p-1/fC15H14N3O6/h16H/q-1

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/h1-5,17,19H,6-7,16H2,(H,20,21)(H,22,23)/p+1/b11-5-,14-10-

AuxInfo 1/1/N:1,2,3,4,10,14,15,5,6,11,7,12,13,9,8,18,16,17,24,19,22,20,23,21/E:(1,2)(3,4)(20,21)(22,23)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNN+O-O-OOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;;s11s12;s13;s7s9;s8s9s15;s11;s12;s13;d8;d12;d13;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s18;s18;s18;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;2.2646,1.2597,0;3.7491,-.0806,0;.4976,3.5426,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;3.5399,-1.0584,0;-.3691,4.0413,0;-1.2577,1.2606,0;4.7005,.2272,0;1.3629,4.0439,0;1.0375,-4.4741,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;2.6718,.2184,0;3.3419,.9607,0;.9992,2.5434,0;-.0008,2.5418,0;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;.743,-4.8782,0;

Duplicates DB04686_p0_t1;DB04686_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t1.sdf

Formula	C₁₅H₁₄N₃O₆
MW	332.29
InChIKey	IZNKILIAYBWCMW-VELOGYBINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
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	-2.42
logP	-2.3798
PSA	160.26
MR	85.0484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.42873
PM7_Total_Energy_ev	-4363.28664
PM7_Electronic_Energy_ev	-30429.52639
PM7_Dipole_Debye	15.64834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.833
PM7_LUMO_Energy_ev	1.169
PM7_COSMO_Area_square_ang	326.99
PM7_COSMO_Volue_cubic_ang	361.23
PM7_Electron_Affinity_ev	-1.169
PM7_Ionization_Energy_ev	5.833
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-2.332
PM7_Electronigativity_ev	2.332
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	0.7766672379320194
OPENEYE_Name	(3~{Z})-3-azaniumyl-3-[(4~{Z})-1-(carboxylatomethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-2-ylidene]propanoate
SMILES	c1cc(ccc1C=c2c(=O)n(c(=C(CC(=O)[O-])[NH3+])[nH]2)CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cn1c(=O)/c(=C/c2ccc(cc2)O)/[nH]/c/1=C(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/h1-5,17,19H,6-7,16H2,(H,20,21)(H,22,23)/p-1/fC15H14N3O6/h16H/q-1
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/h1-5,17,19H,6-7,16H2,(H,20,21)(H,22,23)/p+1/b11-5-,14-10-
AuxInfo	1/1/N:1,2,3,4,10,14,15,5,6,11,7,12,13,9,8,18,16,17,24,19,22,20,23,21/E:(1,2)(3,4)(20,21)(22,23)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNN+O-O-OOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;;s11s12;s13;s7s9;s8s9s15;s11;s12;s13;d8;d12;d13;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s18;s18;s18;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;2.2646,1.2597,0;3.7491,-.0806,0;.4976,3.5426,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;3.5399,-1.0584,0;-.3691,4.0413,0;-1.2577,1.2606,0;4.7005,.2272,0;1.3629,4.0439,0;1.0375,-4.4741,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;2.6718,.2184,0;3.3419,.9607,0;.9992,2.5434,0;-.0008,2.5418,0;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;.743,-4.8782,0;
Duplicates	DB04686_p0_t1;DB04686_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04686_p0_t1.sdf