CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190504_m1_p0_t1 (2532740)

Formula C₁₄H₁₁N₄O₅

MW 315.26

InChIKey LHNHSDPENZMLAR-CHVPSLTENA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.0705

PSA 132.22

MR 89.7614

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.74495

PM7_Total_Energy_ev -4077.7543

PM7_Electronic_Energy_ev -26014.66077

PM7_Dipole_Debye 16.21107

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.586

PM7_LUMO_Energy_ev -5.675

PM7_COSMO_Area_square_ang 323.2

PM7_COSMO_Volue_cubic_ang 339.52

PM7_Electron_Affinity_ev 5.675

PM7_Ionization_Energy_ev 12.586

PM7_Energy_Gap_ev 6.911

PM7_Global_Hardness_ev 3.4555

PM7_Global_Softness_ev 0.2893937201562726

PM7_Chemical_Potential_ev -9.1305

PM7_Electronigativity_ev 9.1305

PM7_Back_Donation_Energy_ev -0.863875

PM7_Electrophilicity_ev 12.062802814353928

OPENEYE_Name (~{E})-(2,4-dioxoimidazolidin-1-yl)methylene-[5-(4-nitrophenyl)-2-furyl]ammonium

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

Canonical_SMILES O=C1CN(C(=O)N1)/C=[NH]/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)/p+1/fC14H11N4O5/h15-16H/q+1

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/h1-6,8,15H,7H2,(H,16,19,20)/b15-8+

AuxInfo 1/1/N:1,2,3,4,5,6,14,13,7,8,9,11,10,12,18,15,16,17,19,20,21,22,23/E:(1,2)(3,4)(21,22)/F:m/E:m/CRV:18.5/rA:34nCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;;;s11;s11s12;s12s13s14;s8;s10w13;d11;d12;d17;d17;s9s10;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s18;/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;.4992,2.5426,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.4733,8.8356,0;-.3676,3.0413,0;-.5889,-.8082,0;2.2646,1.2597,0;2.0635,9.7478,0;3.4682,8.7344,0;.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;.9318,2.7933,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;-.8002,2.7906,0;

Duplicates CHEMBL5190504_m1_p0_t1;CHEMBL5190504_m1_p7_t0;CHEMBL5190504_m1_p7_t1;CHEMBL5221967_p0_t1;CHEMBL5221967_p7_t0;CHEMBL5221967_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t1.sdf

Formula	C₁₄H₁₁N₄O₅
MW	315.26
InChIKey	LHNHSDPENZMLAR-CHVPSLTENA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.0705
PSA	132.22
MR	89.7614
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.74495
PM7_Total_Energy_ev	-4077.7543
PM7_Electronic_Energy_ev	-26014.66077
PM7_Dipole_Debye	16.21107
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.586
PM7_LUMO_Energy_ev	-5.675
PM7_COSMO_Area_square_ang	323.2
PM7_COSMO_Volue_cubic_ang	339.52
PM7_Electron_Affinity_ev	5.675
PM7_Ionization_Energy_ev	12.586
PM7_Energy_Gap_ev	6.911
PM7_Global_Hardness_ev	3.4555
PM7_Global_Softness_ev	0.2893937201562726
PM7_Chemical_Potential_ev	-9.1305
PM7_Electronigativity_ev	9.1305
PM7_Back_Donation_Energy_ev	-0.863875
PM7_Electrophilicity_ev	12.062802814353928
OPENEYE_Name	(~{E})-(2,4-dioxoimidazolidin-1-yl)methylene-[5-(4-nitrophenyl)-2-furyl]ammonium
SMILES	c1cc(ccc1c2ccc(o2)[NH+]=CN3C(=O)NC(=O)C3)N(=O)=O
Canonical_SMILES	O=C1CN(C(=O)N1)/C=[NH]/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)/p+1/fC14H11N4O5/h15-16H/q+1
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/h1-6,8,15H,7H2,(H,16,19,20)/b15-8+
AuxInfo	1/1/N:1,2,3,4,5,6,14,13,7,8,9,11,10,12,18,15,16,17,19,20,21,22,23/E:(1,2)(3,4)(21,22)/F:m/E:m/CRV:18.5/rA:34nCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;;;s11;s11s12;s12s13s14;s8;s10w13;d11;d12;d17;d17;s9s10;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s18;/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;.4992,2.5426,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.4733,8.8356,0;-.3676,3.0413,0;-.5889,-.8082,0;2.2646,1.2597,0;2.0635,9.7478,0;3.4682,8.7344,0;.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;.9318,2.7933,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;-.8002,2.7906,0;
Duplicates	CHEMBL5190504_m1_p0_t1;CHEMBL5190504_m1_p7_t0;CHEMBL5190504_m1_p7_t1;CHEMBL5221967_p0_t1;CHEMBL5221967_p7_t0;CHEMBL5221967_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190504_m1_p0_t1.sdf