CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01219_t0 (1429)

Formula C₁₄H₁₀N₄O₅

MW 314.26

InChIKey OZOMQRBLCMDCEG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.4218

PSA 124.57

MR 86.6602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.13056

PM7_Total_Energy_ev -4070.76668

PM7_Electronic_Energy_ev -25325.20348

PM7_Dipole_Debye 2.82604

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -1.879

PM7_COSMO_Area_square_ang 321.01

PM7_COSMO_Volue_cubic_ang 333.55

PM7_Electron_Affinity_ev 1.879

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -5.545

PM7_Electronigativity_ev 5.545

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 4.193538597926896

OPENEYE_Name 1-[(~{E})-[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione

SMILES c1cc(ccc1c2ccc(o2)C=NN3C(=O)NC(=O)C3)[N+](=O)[O-]

Canonical_SMILES O=C1CN(C(=O)N1)/N=C/c1ccc(o1)c1ccc(cc1)[N](=O)O

InChI 1/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/f/h16H

InChI_3D 1S/C14H11N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,21,22)(H,16,19,20)/b15-7+

AuxInfo 1/1/N:1,2,3,4,6,5,13,14,7,8,10,9,11,12,15,16,17,18,20,21,19,22,23/E:(1,2)(3,4)(21,22)/F:m/E:m/CRV:18.5/rA:33nCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;;s10;s11;w13;s11s12;s12s14s15;s8;s18;d11;d12;d18;s9s10;s1;s2;s3;s4;s5;s6;s13;s14;s14;s16;/rC:.2995,7.3052,0;1.7066,6.2901,0;.8876,8.1204,0;2.2947,7.1053,0;-.873,5.5829,0;-1.1797,4.6296,0;.712,6.3942,0;1.8882,8.0246,0;.1269,5.5833,0;-.3691,4.0413,0;;1.3131,.9519,0;-.3676,3.0413,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.4733,8.8356,0;2.0635,9.7478,0;-.5889,-.8082,0;2.2646,1.2597,0;3.4681,8.7344,0;.4421,4.6338,0;-.198,7.3551,0;1.9108,5.8337,0;.6814,8.5759,0;2.792,7.0533,0;-1.1676,5.987,0;-1.655,4.4742,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;

Duplicates DB01219_t0;DB01219_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01219_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01219_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01219_t0.sdf

Formula	C₁₄H₁₀N₄O₅
MW	314.26
InChIKey	OZOMQRBLCMDCEG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.4218
PSA	124.57
MR	86.6602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.13056
PM7_Total_Energy_ev	-4070.76668
PM7_Electronic_Energy_ev	-25325.20348
PM7_Dipole_Debye	2.82604
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-1.879
PM7_COSMO_Area_square_ang	321.01
PM7_COSMO_Volue_cubic_ang	333.55
PM7_Electron_Affinity_ev	1.879
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-5.545
PM7_Electronigativity_ev	5.545
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	4.193538597926896
OPENEYE_Name	1-[(~{E})-[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione
SMILES	c1cc(ccc1c2ccc(o2)C=NN3C(=O)NC(=O)C3)[N+](=O)[O-]
Canonical_SMILES	O=C1CN(C(=O)N1)/N=C/c1ccc(o1)c1ccc(cc1)[N](=O)O
InChI	1/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/f/h16H
InChI_3D	1S/C14H11N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,21,22)(H,16,19,20)/b15-7+
AuxInfo	1/1/N:1,2,3,4,6,5,13,14,7,8,10,9,11,12,15,16,17,18,20,21,19,22,23/E:(1,2)(3,4)(21,22)/F:m/E:m/CRV:18.5/rA:33nCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;;s10;s11;w13;s11s12;s12s14s15;s8;s18;d11;d12;d18;s9s10;s1;s2;s3;s4;s5;s6;s13;s14;s14;s16;/rC:.2995,7.3052,0;1.7066,6.2901,0;.8876,8.1204,0;2.2947,7.1053,0;-.873,5.5829,0;-1.1797,4.6296,0;.712,6.3942,0;1.8882,8.0246,0;.1269,5.5833,0;-.3691,4.0413,0;;1.3131,.9519,0;-.3676,3.0413,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.4733,8.8356,0;2.0635,9.7478,0;-.5889,-.8082,0;2.2646,1.2597,0;3.4681,8.7344,0;.4421,4.6338,0;-.198,7.3551,0;1.9108,5.8337,0;.6814,8.5759,0;2.792,7.0533,0;-1.1676,5.987,0;-1.655,4.4742,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;
Duplicates	DB01219_t0;DB01219_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01219_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01219_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01219_t0.sdf