CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100978 (1035)

Formula C₁₇H₁₅N₃O₂

MW 293.32

InChIKey YGBYBGKYBCZONX-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 11.19759

PM7_Total_Energy_ev -3438.60028

PM7_Electronic_Energy_ev -23656.41397

PM7_Dipole_Debye 1.16815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.747

PM7_COSMO_Area_square_ang 322.04

PM7_COSMO_Volue_cubic_ang 346.22

PM7_Electron_Affinity_ev 1.747

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 3.981234629170113

OPENEYE_Name ~{N}-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide

SMILES c1cc(nc2c1cncc2)C(=O)NCc3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)CNC(=O)c1ccc2c(n1)ccnc2

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

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

AuxInfo 1/1/N:16,2,3,1,4,5,6,7,8,17,9,11,10,13,12,14,15,18,20,19,21,22/E:(2,3)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;;s1s9;s2d3;s7d10;s4d5;s6;s14;;s11;s8d9;s12d14;s15s17;d15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s20;/rC:-.8766,-.498,0;-.8401,4.5133,0;-1.7156,3.0154,0;-1.708,5.0205,0;-2.5835,3.5226,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;-.8484,3.5133,0;-1.7391,1.0162,0;-2.584,4.5278,0;.0043,1.0087,0;.873,1.5041,0;-4.3161,4.537,0;.015,3.0087,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;-3.4474,5.0324,0;-.8794,-.998,0;-.4054,4.7603,0;-1.7176,2.5154,0;-1.7038,5.5205,0;-3.0171,3.2736,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;-4.0684,4.1027,0;-4.5638,4.9713,0;-4.7504,4.2893,0;-.2373,2.577,0;.2673,3.4403,0;1.3127,2.7517,0;

Duplicates CHEMBL100978

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100978.sdf

Formula	C₁₇H₁₅N₃O₂
MW	293.32
InChIKey	YGBYBGKYBCZONX-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	11.19759
PM7_Total_Energy_ev	-3438.60028
PM7_Electronic_Energy_ev	-23656.41397
PM7_Dipole_Debye	1.16815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.747
PM7_COSMO_Area_square_ang	322.04
PM7_COSMO_Volue_cubic_ang	346.22
PM7_Electron_Affinity_ev	1.747
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	3.981234629170113
OPENEYE_Name	~{N}-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide
SMILES	c1cc(nc2c1cncc2)C(=O)NCc3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)CNC(=O)c1ccc2c(n1)ccnc2
InChI	1/C17H15N3O2/c1-22-14-5-2-12(3-6-14)10-19-17(21)16-7-4-13-11-18-9-8-15(13)20-16/h2-9,11H,10H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H15N3O2/c1-22-14-5-2-12(3-6-14)10-19-17(21)16-7-4-13-11-18-9-8-15(13)20-16/h2-9,11H,10H2,1H3,(H,19,21)
AuxInfo	1/1/N:16,2,3,1,4,5,6,7,8,17,9,11,10,13,12,14,15,18,20,19,21,22/E:(2,3)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;;s1s9;s2d3;s7d10;s4d5;s6;s14;;s11;s8d9;s12d14;s15s17;d15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s20;/rC:-.8766,-.498,0;-.8401,4.5133,0;-1.7156,3.0154,0;-1.708,5.0205,0;-2.5835,3.5226,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;-.8484,3.5133,0;-1.7391,1.0162,0;-2.584,4.5278,0;.0043,1.0087,0;.873,1.5041,0;-4.3161,4.537,0;.015,3.0087,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;-3.4474,5.0324,0;-.8794,-.998,0;-.4054,4.7603,0;-1.7176,2.5154,0;-1.7038,5.5205,0;-3.0171,3.2736,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;-4.0684,4.1027,0;-4.5638,4.9713,0;-4.7504,4.2893,0;-.2373,2.577,0;.2673,3.4403,0;1.3127,2.7517,0;
Duplicates	CHEMBL100978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100978.sdf