CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102577 (2720)

Formula C₁₉H₁₉N₃O₂

MW 321.38

InChIKey YPOCHIMAGJBPSB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

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 2.57

logP 3.7379

PSA 64.11

MR 93.1272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.70914

PM7_Total_Energy_ev -3738.73557

PM7_Electronic_Energy_ev -27981.19357

PM7_Dipole_Debye 0.86217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 356.16

PM7_COSMO_Volue_cubic_ang 392.37

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 4.018135082333241

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

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

Canonical_SMILES CC(Oc1cccc(c1)CNC(=O)c1ccc2c(n1)ccnc2)C

InChI 1/C19H19N3O2/c1-13(2)24-16-5-3-4-14(10-16)11-21-19(23)18-7-6-15-12-20-9-8-17(15)22-18/h3-10,12-13H,11H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H19N3O2/c1-13(2)24-16-5-3-4-14(10-16)11-21-19(23)18-7-6-15-12-20-9-8-17(15)22-18/h3-10,12-13H,11H2,1-2H3,(H,21,23)

AuxInfo 1/1/N:16,17,1,3,4,2,5,6,8,7,18,9,19,11,10,13,12,14,15,20,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;;s2s9;s3d7;s6d10;d4s7;s5;s14;;;s11;s16s17;s8d9;s12d14;s15s18;d15;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:-2.5834,3.52,0;-.8766,-.498,0;-1.7178,3.0192,0;-2.5795,4.5252,0;;-2.6098,1.5258,0;-.8445,4.5185,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;-.8484,3.5133,0;-1.7391,1.0162,0;-1.71,5.0295,0;.0043,1.0087,0;.873,1.5041,0;-3.4343,7.0363,0;-2.0668,7.397,0;.015,3.0087,0;-2.5702,6.5329,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;-1.7061,6.0295,0;-3.017,3.2711,0;-.8794,-.998,0;-1.7197,2.5192,0;-3.0122,4.7756,0;.4316,-.2524,0;-2.6098,2.0258,0;-.4098,4.7655,0;-3.9143,1.2649,0;-2.6093,-.992,0;-3.6859,6.6042,0;-3.1826,7.4683,0;-3.8663,7.2879,0;-2.4989,7.6486,0;-1.8152,7.829,0;-1.6348,7.1453,0;.2673,3.4403,0;-.2373,2.577,0;-2.8219,6.1009,0;1.3127,2.7517,0;

Duplicates CHEMBL102577

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102577.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102577.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102577.sdf

Formula	C₁₉H₁₉N₃O₂
MW	321.38
InChIKey	YPOCHIMAGJBPSB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
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	2.57
logP	3.7379
PSA	64.11
MR	93.1272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.70914
PM7_Total_Energy_ev	-3738.73557
PM7_Electronic_Energy_ev	-27981.19357
PM7_Dipole_Debye	0.86217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	356.16
PM7_COSMO_Volue_cubic_ang	392.37
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	4.018135082333241
OPENEYE_Name	~{N}-[(3-isopropoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide
SMILES	c1cc(cc(c1)OC(C)C)CNC(=O)c2ccc3cnccc3n2
Canonical_SMILES	CC(Oc1cccc(c1)CNC(=O)c1ccc2c(n1)ccnc2)C
InChI	1/C19H19N3O2/c1-13(2)24-16-5-3-4-14(10-16)11-21-19(23)18-7-6-15-12-20-9-8-17(15)22-18/h3-10,12-13H,11H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H19N3O2/c1-13(2)24-16-5-3-4-14(10-16)11-21-19(23)18-7-6-15-12-20-9-8-17(15)22-18/h3-10,12-13H,11H2,1-2H3,(H,21,23)
AuxInfo	1/1/N:16,17,1,3,4,2,5,6,8,7,18,9,19,11,10,13,12,14,15,20,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;;s2s9;s3d7;s6d10;d4s7;s5;s14;;;s11;s16s17;s8d9;s12d14;s15s18;d15;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:-2.5834,3.52,0;-.8766,-.498,0;-1.7178,3.0192,0;-2.5795,4.5252,0;;-2.6098,1.5258,0;-.8445,4.5185,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;-.8484,3.5133,0;-1.7391,1.0162,0;-1.71,5.0295,0;.0043,1.0087,0;.873,1.5041,0;-3.4343,7.0363,0;-2.0668,7.397,0;.015,3.0087,0;-2.5702,6.5329,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;-1.7061,6.0295,0;-3.017,3.2711,0;-.8794,-.998,0;-1.7197,2.5192,0;-3.0122,4.7756,0;.4316,-.2524,0;-2.6098,2.0258,0;-.4098,4.7655,0;-3.9143,1.2649,0;-2.6093,-.992,0;-3.6859,6.6042,0;-3.1826,7.4683,0;-3.8663,7.2879,0;-2.4989,7.6486,0;-1.8152,7.829,0;-1.6348,7.1453,0;.2673,3.4403,0;-.2373,2.577,0;-2.8219,6.1009,0;1.3127,2.7517,0;
Duplicates	CHEMBL102577
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102577.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102577.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102577.sdf