CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190504_m1_p0_t0 (2532739)

Formula C₁₄H₁₀N₄O₅

MW 314.26

InChIKey LHNHSDPENZMLAR-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 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 2.7477

PSA 124.57

MR 87.2182

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.61802

PM7_Total_Energy_ev -4071.60122

PM7_Electronic_Energy_ev -25766.79009

PM7_Dipole_Debye 4.63999

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -1.816

PM7_COSMO_Area_square_ang 319.73

PM7_COSMO_Volue_cubic_ang 336.31

PM7_Electron_Affinity_ev 1.816

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -5.408

PM7_Electronigativity_ev 5.408

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 4.071055679287305

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

SMILES c1cc(ccc1c2ccc(o2)N=CN3C(=O)NC(=O)C3)[N+](=O)[O-]

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

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,14,13,7,8,9,11,10,12,15,16,17,18,20,21,19,22,23/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;;;;s11;s10w13;s11s12;s12s13s14;s8;s18;d11;d12;d18;s9s10;s1;s2;s3;s4;s5;s6;s13;s14;s14;s16;/rC:2.0316,7.3079,0;3.4386,6.2928,0;2.6197,8.1231,0;4.0267,7.108,0;.859,5.5856,0;.5523,4.6322,0;2.444,6.3969,0;3.6203,8.0273,0;1.8589,5.5859,0;1.3629,4.0439,0;;1.3131,.9519,0;.4992,2.5426,0;-.3065,.9519,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;4.2053,8.8382,0;3.7955,9.7504,0;-.5889,-.8082,0;2.2646,1.2597,0;5.2002,8.737,0;2.1741,4.6365,0;1.5341,7.3578,0;3.6428,5.8364,0;2.4134,8.5786,0;4.524,7.0559,0;.5645,5.9896,0;.0771,4.4769,0;.0658,2.7919,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;

Duplicates CHEMBL5190504_m1_p0_t0;CHEMBL5221967_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t0.sdf

Formula	C₁₄H₁₀N₄O₅
MW	314.26
InChIKey	LHNHSDPENZMLAR-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	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	2.7477
PSA	124.57
MR	87.2182
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.61802
PM7_Total_Energy_ev	-4071.60122
PM7_Electronic_Energy_ev	-25766.79009
PM7_Dipole_Debye	4.63999
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-1.816
PM7_COSMO_Area_square_ang	319.73
PM7_COSMO_Volue_cubic_ang	336.31
PM7_Electron_Affinity_ev	1.816
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-5.408
PM7_Electronigativity_ev	5.408
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	4.071055679287305
OPENEYE_Name	1-[(~{E})-[5-(4-nitrophenyl)-2-furyl]iminomethyl]imidazolidine-2,4-dione
SMILES	c1cc(ccc1c2ccc(o2)N=CN3C(=O)NC(=O)C3)[N+](=O)[O-]
Canonical_SMILES	O=C1CN(C(=O)N1)/C=N/c1ccc(o1)c1ccc(cc1)[N](=O)O
InChI	1/C14H10N4O5/c19-12-7-17(14(20)16-12)8-15-13-6-5-11(23-13)9-1-3-10(4-2-9)18(21)22/h1-6,8H,7H2,(H,16,19,20)/f/h16H
InChI_3D	1S/C14H11N4O5/c19-12-7-17(14(20)16-12)8-15-13-6-5-11(23-13)9-1-3-10(4-2-9)18(21)22/h1-6,8H,7H2,(H,21,22)(H,16,19,20)/b15-8+
AuxInfo	1/1/N:1,2,3,4,5,6,14,13,7,8,9,11,10,12,15,16,17,18,20,21,19,22,23/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;;;;s11;s10w13;s11s12;s12s13s14;s8;s18;d11;d12;d18;s9s10;s1;s2;s3;s4;s5;s6;s13;s14;s14;s16;/rC:2.0316,7.3079,0;3.4386,6.2928,0;2.6197,8.1231,0;4.0267,7.108,0;.859,5.5856,0;.5523,4.6322,0;2.444,6.3969,0;3.6203,8.0273,0;1.8589,5.5859,0;1.3629,4.0439,0;;1.3131,.9519,0;.4992,2.5426,0;-.3065,.9519,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;4.2053,8.8382,0;3.7955,9.7504,0;-.5889,-.8082,0;2.2646,1.2597,0;5.2002,8.737,0;2.1741,4.6365,0;1.5341,7.3578,0;3.6428,5.8364,0;2.4134,8.5786,0;4.524,7.0559,0;.5645,5.9896,0;.0771,4.4769,0;.0658,2.7919,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;
Duplicates	CHEMBL5190504_m1_p0_t0;CHEMBL5221967_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t0.sdf