CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100976 (1032)

Formula C₁₇H₁₅N₃O₂

MW 293.32

InChIKey OAWYBCAUTQPDAI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.9593

PSA 64.11

MR 83.5132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.02272

PM7_Total_Energy_ev -3438.5704

PM7_Electronic_Energy_ev -23604.45752

PM7_Dipole_Debye 3.04288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.711

PM7_COSMO_Area_square_ang 324.79

PM7_COSMO_Volue_cubic_ang 345.02

PM7_Electron_Affinity_ev 1.711

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -5.4645

PM7_Electronigativity_ev 5.4645

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 3.97772215931797

OPENEYE_Name ~{N}-[(3-methoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide

SMILES c1cc(cc(c1)OC)CNC(=O)c2ccc3cnccc3n2

Canonical_SMILES COc1cccc(c1)CNC(=O)c1ccc2c(n1)ccnc2

InChI 1/C17H15N3O2/c1-22-14-4-2-3-12(9-14)10-19-17(21)16-6-5-13-11-18-8-7-15(13)20-16/h2-9,11H,10H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H15N3O2/c1-22-14-4-2-3-12(9-14)10-19-17(21)16-6-5-13-11-18-8-7-15(13)20-16/h2-9,11H,10H2,1H3,(H,19,21)

AuxInfo 1/1/N:16,1,3,4,2,5,6,8,7,17,9,11,10,13,12,14,15,18,20,19,21,22/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;;s2s9;s3d7;s6d10;d4s7;s5;s14;;s11;s8d9;s12d14;s15s17;d15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s20;/rC:4.3506,3.483,0;-.8766,-.498,0;3.4798,2.9914,0;4.3575,4.4882,0;;-2.6098,1.5258,0;2.6225,4.5,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;2.6157,3.4948,0;-1.7391,1.0162,0;3.4934,5.0018,0;.0043,1.0087,0;.873,1.5041,0;2.6376,6.5076,0;1.747,2.9994,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;3.5002,6.0018,0;4.7816,3.2295,0;-.8794,-.998,0;3.4764,2.4914,0;4.7929,4.734,0;.4316,-.2524,0;-2.6098,2.0258,0;2.1904,4.7516,0;-3.9143,1.2649,0;-2.6093,-.992,0;2.3847,6.0763,0;2.8905,6.9389,0;2.2063,6.7606,0;1.4993,3.4338,0;1.9947,2.5651,0;.4466,2.7564,0;

Duplicates CHEMBL100976

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100976.sdf

Formula	C₁₇H₁₅N₃O₂
MW	293.32
InChIKey	OAWYBCAUTQPDAI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.9593
PSA	64.11
MR	83.5132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.02272
PM7_Total_Energy_ev	-3438.5704
PM7_Electronic_Energy_ev	-23604.45752
PM7_Dipole_Debye	3.04288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.711
PM7_COSMO_Area_square_ang	324.79
PM7_COSMO_Volue_cubic_ang	345.02
PM7_Electron_Affinity_ev	1.711
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-5.4645
PM7_Electronigativity_ev	5.4645
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	3.97772215931797
OPENEYE_Name	~{N}-[(3-methoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide
SMILES	c1cc(cc(c1)OC)CNC(=O)c2ccc3cnccc3n2
Canonical_SMILES	COc1cccc(c1)CNC(=O)c1ccc2c(n1)ccnc2
InChI	1/C17H15N3O2/c1-22-14-4-2-3-12(9-14)10-19-17(21)16-6-5-13-11-18-8-7-15(13)20-16/h2-9,11H,10H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H15N3O2/c1-22-14-4-2-3-12(9-14)10-19-17(21)16-6-5-13-11-18-8-7-15(13)20-16/h2-9,11H,10H2,1H3,(H,19,21)
AuxInfo	1/1/N:16,1,3,4,2,5,6,8,7,17,9,11,10,13,12,14,15,18,20,19,21,22/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;;s2s9;s3d7;s6d10;d4s7;s5;s14;;s11;s8d9;s12d14;s15s17;d15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s20;/rC:4.3506,3.483,0;-.8766,-.498,0;3.4798,2.9914,0;4.3575,4.4882,0;;-2.6098,1.5258,0;2.6225,4.5,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;2.6157,3.4948,0;-1.7391,1.0162,0;3.4934,5.0018,0;.0043,1.0087,0;.873,1.5041,0;2.6376,6.5076,0;1.747,2.9994,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;3.5002,6.0018,0;4.7816,3.2295,0;-.8794,-.998,0;3.4764,2.4914,0;4.7929,4.734,0;.4316,-.2524,0;-2.6098,2.0258,0;2.1904,4.7516,0;-3.9143,1.2649,0;-2.6093,-.992,0;2.3847,6.0763,0;2.8905,6.9389,0;2.2063,6.7606,0;1.4993,3.4338,0;1.9947,2.5651,0;.4466,2.7564,0;
Duplicates	CHEMBL100976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100976.sdf