CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189877 (2532019)

Formula C₁₃H₉N₃O₄

MW 271.23

InChIKey ILKKMPHEAYYHKQ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.8097

PSA 98.23

MR 69.5202

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.63328

PM7_Total_Energy_ev -3455.63107

PM7_Electronic_Energy_ev -21296.73288

PM7_Dipole_Debye 9.37732

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.955

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 278.32

PM7_COSMO_Volue_cubic_ang 287.73

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 9.955

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -5.722

PM7_Electronigativity_ev 5.722

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 3.867385305929601

OPENEYE_Name ~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-chromene-2-carboxamide

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nnc(o3)C

Canonical_SMILES Cc1nnc(o1)NC(=O)c1cc(=O)c2c(o1)cccc2

InChI 1/C13H9N3O4/c1-7-15-16-13(19-7)14-12(18)11-6-9(17)8-4-2-3-5-10(8)20-11/h2-6H,1H3,(H,14,16,18)/f/h14H

InChI_3D 1S/C13H9N3O4/c1-7-15-16-13(19-7)14-12(18)11-6-9(17)8-4-2-3-5-10(8)20-11/h2-6H,1H3,(H,14,16,18)

AuxInfo 1/1/N:13,1,2,3,4,9,7,5,10,6,11,12,8,16,14,15,17,18,19,20/F:m/rA:29nCCCCCCCCCCCCCNNNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s9;d9;s11;s7;d7;d8s14;s8s12;d10;d12;s7s8;s6s11;s1;s2;s3;s4;s9;s13;s13;s13;s16;/rC:-7.3428,1.8522,0;-6.5973,2.5272,0;-7.1292,.8746,0;-5.638,2.2247,0;-6.1785,.5645,0;-5.4312,1.2392,0;;-1.6198,0,0;-5.0124,-.7271,0;-5.969,-.4149,0;-4.265,-.0522,0;-3.3139,-.3608,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-6.7122,-1.084,0;-3.1055,-1.3389,0;-.8125,.5908,0;-4.4742,.935,0;-7.819,2.0047,0;-6.704,3.0156,0;-7.5001,.5392,0;-5.2675,2.5605,0;-4.9084,-1.2162,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-2.6751,.7977,0;

Duplicates CHEMBL5189877

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189877.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189877.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189877.sdf

Formula	C₁₃H₉N₃O₄
MW	271.23
InChIKey	ILKKMPHEAYYHKQ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.8097
PSA	98.23
MR	69.5202
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.63328
PM7_Total_Energy_ev	-3455.63107
PM7_Electronic_Energy_ev	-21296.73288
PM7_Dipole_Debye	9.37732
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.955
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	278.32
PM7_COSMO_Volue_cubic_ang	287.73
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	9.955
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-5.722
PM7_Electronigativity_ev	5.722
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	3.867385305929601
OPENEYE_Name	~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nnc(o3)C
Canonical_SMILES	Cc1nnc(o1)NC(=O)c1cc(=O)c2c(o1)cccc2
InChI	1/C13H9N3O4/c1-7-15-16-13(19-7)14-12(18)11-6-9(17)8-4-2-3-5-10(8)20-11/h2-6H,1H3,(H,14,16,18)/f/h14H
InChI_3D	1S/C13H9N3O4/c1-7-15-16-13(19-7)14-12(18)11-6-9(17)8-4-2-3-5-10(8)20-11/h2-6H,1H3,(H,14,16,18)
AuxInfo	1/1/N:13,1,2,3,4,9,7,5,10,6,11,12,8,16,14,15,17,18,19,20/F:m/rA:29nCCCCCCCCCCCCCNNNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s9;d9;s11;s7;d7;d8s14;s8s12;d10;d12;s7s8;s6s11;s1;s2;s3;s4;s9;s13;s13;s13;s16;/rC:-7.3428,1.8522,0;-6.5973,2.5272,0;-7.1292,.8746,0;-5.638,2.2247,0;-6.1785,.5645,0;-5.4312,1.2392,0;;-1.6198,0,0;-5.0124,-.7271,0;-5.969,-.4149,0;-4.265,-.0522,0;-3.3139,-.3608,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-6.7122,-1.084,0;-3.1055,-1.3389,0;-.8125,.5908,0;-4.4742,.935,0;-7.819,2.0047,0;-6.704,3.0156,0;-7.5001,.5392,0;-5.2675,2.5605,0;-4.9084,-1.2162,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-2.6751,.7977,0;
Duplicates	CHEMBL5189877
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189877.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189877.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189877.sdf