CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196418 (2539208)

Formula C₁₃H₁₁N₃O₃

MW 257.25

InChIKey CRUMXVXKFXZHDQ-KMZUNFCXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.4994

PSA 105.05

MR 69.3718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.59191

PM7_Total_Energy_ev -3190.20944

PM7_Electronic_Energy_ev -19514.76923

PM7_Dipole_Debye 9.85576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 272.2

PM7_COSMO_Volue_cubic_ang 286.74

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.4347550326797385

OPENEYE_Name ~{N}-(4-carbamoylphenyl)-2-oxo-1~{H}-pyridine-3-carboxamide

SMILES c1cc(ccc1C(=O)N)NC(=O)c2ccc[nH]c2=O

Canonical_SMILES O=C(c1ccc[nH]c1=O)Nc1ccc(cc1)C(=O)N

InChI 1/C13H11N3O3/c14-11(17)8-3-5-9(6-4-8)16-13(19)10-2-1-7-15-12(10)18/h1-7H,(H2,14,17)(H,15,18)(H,16,19)/f/h15-16H,14H2

InChI_3D 1S/C13H11N3O3/c14-11(17)8-3-5-9(6-4-8)16-13(19)10-2-1-7-15-12(10)18/h1-7H,(H2,14,17)(H,15,18)(H,16,19)

AuxInfo 1/1/N:7,8,1,2,3,4,9,5,6,10,12,11,13,15,14,16,18,17,19/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s10;s5;s10;s9s11;s12;s6s13;d11;d12;d13;s1;s2;s3;s4;s7;s8;s9;s14;s15;s15;s16;/rC:4.3391,-1.5153,0;5.2088,-.014,0;3.4693,-1.0114,0;4.339,.4899,0;5.2044,-1.014,0;3.4648,-.0063,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;6.0697,-1.5152,0;1.7328,-.0038,0;0,2.0104,0;6.9365,-1.0165,0;2.5995,.495,0;1.735,2.0001,0;6.0683,-2.5152,0;1.7313,-1.0038,0;4.3391,-2.0153,0;5.6425,.2348,0;3.0367,-1.2621,0;4.3412,.9899,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;0,2.5104,0;6.9372,-.5165,0;7.3691,-1.2671,0;2.6003,.995,0;

Duplicates CHEMBL5196418

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196418.sdf

Formula	C₁₃H₁₁N₃O₃
MW	257.25
InChIKey	CRUMXVXKFXZHDQ-KMZUNFCXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.4994
PSA	105.05
MR	69.3718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.59191
PM7_Total_Energy_ev	-3190.20944
PM7_Electronic_Energy_ev	-19514.76923
PM7_Dipole_Debye	9.85576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	272.2
PM7_COSMO_Volue_cubic_ang	286.74
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.4347550326797385
OPENEYE_Name	~{N}-(4-carbamoylphenyl)-2-oxo-1~{H}-pyridine-3-carboxamide
SMILES	c1cc(ccc1C(=O)N)NC(=O)c2ccc[nH]c2=O
Canonical_SMILES	O=C(c1ccc[nH]c1=O)Nc1ccc(cc1)C(=O)N
InChI	1/C13H11N3O3/c14-11(17)8-3-5-9(6-4-8)16-13(19)10-2-1-7-15-12(10)18/h1-7H,(H2,14,17)(H,15,18)(H,16,19)/f/h15-16H,14H2
InChI_3D	1S/C13H11N3O3/c14-11(17)8-3-5-9(6-4-8)16-13(19)10-2-1-7-15-12(10)18/h1-7H,(H2,14,17)(H,15,18)(H,16,19)
AuxInfo	1/1/N:7,8,1,2,3,4,9,5,6,10,12,11,13,15,14,16,18,17,19/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s10;s5;s10;s9s11;s12;s6s13;d11;d12;d13;s1;s2;s3;s4;s7;s8;s9;s14;s15;s15;s16;/rC:4.3391,-1.5153,0;5.2088,-.014,0;3.4693,-1.0114,0;4.339,.4899,0;5.2044,-1.014,0;3.4648,-.0063,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;6.0697,-1.5152,0;1.7328,-.0038,0;0,2.0104,0;6.9365,-1.0165,0;2.5995,.495,0;1.735,2.0001,0;6.0683,-2.5152,0;1.7313,-1.0038,0;4.3391,-2.0153,0;5.6425,.2348,0;3.0367,-1.2621,0;4.3412,.9899,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;0,2.5104,0;6.9372,-.5165,0;7.3691,-1.2671,0;2.6003,.995,0;
Duplicates	CHEMBL5196418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196418.sdf