CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102802 (2917)

Formula C₁₅H₁₁N₃O

MW 249.27

InChIKey UBWLEWHEKMRAJH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.9551

PSA 54.88

MR 73.7522

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.59262

PM7_Total_Energy_ev -2843.78601

PM7_Electronic_Energy_ev -18196.59004

PM7_Dipole_Debye 1.30068

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 274.56

PM7_COSMO_Volue_cubic_ang 289.58

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -5.4335

PM7_Electronigativity_ev 5.4335

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 4.202551209964413

OPENEYE_Name ~{N}-phenyl-1,6-naphthyridine-2-carboxamide

SMILES c1ccc(cc1)NC(=O)c2ccc3cnccc3n2

Canonical_SMILES O=C(c1ccc2c(n1)ccnc2)Nc1ccccc1

InChI 1/C15H11N3O/c19-15(17-12-4-2-1-3-5-12)14-7-6-11-10-16-9-8-13(11)18-14/h1-10H,(H,17,19)/f/h17H

InChI_3D 1S/C15H11N3O/c19-15(17-12-4-2-1-3-5-12)14-7-6-11-10-16-9-8-13(11)18-14/h1-10H,(H,17,19)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10,11,13,12,14,15,16,18,17,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;s4s10;s8d11;d5s6;s7;s14;s9d10;s12d14;s13s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;/rC:3.4934,3.9953,0;3.491,2.9953,0;2.6315,4.5025,0;-.8766,-.498,0;2.6178,2.4974,0;1.7583,4.0045,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;-1.7391,1.0162,0;1.747,2.9994,0;.0043,1.0087,0;.873,1.5041,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;3.9277,4.243,0;3.923,2.7436,0;2.6349,5.0025,0;-.8794,-.998,0;2.6166,1.9974,0;1.3274,4.2581,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;.4466,2.7564,0;

Duplicates CHEMBL102802

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102802.sdf

Formula	C₁₅H₁₁N₃O
MW	249.27
InChIKey	UBWLEWHEKMRAJH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.9551
PSA	54.88
MR	73.7522
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.59262
PM7_Total_Energy_ev	-2843.78601
PM7_Electronic_Energy_ev	-18196.59004
PM7_Dipole_Debye	1.30068
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	274.56
PM7_COSMO_Volue_cubic_ang	289.58
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-5.4335
PM7_Electronigativity_ev	5.4335
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	4.202551209964413
OPENEYE_Name	~{N}-phenyl-1,6-naphthyridine-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2ccc3cnccc3n2
Canonical_SMILES	O=C(c1ccc2c(n1)ccnc2)Nc1ccccc1
InChI	1/C15H11N3O/c19-15(17-12-4-2-1-3-5-12)14-7-6-11-10-16-9-8-13(11)18-14/h1-10H,(H,17,19)/f/h17H
InChI_3D	1S/C15H11N3O/c19-15(17-12-4-2-1-3-5-12)14-7-6-11-10-16-9-8-13(11)18-14/h1-10H,(H,17,19)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10,11,13,12,14,15,16,18,17,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;s4s10;s8d11;d5s6;s7;s14;s9d10;s12d14;s13s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;/rC:3.4934,3.9953,0;3.491,2.9953,0;2.6315,4.5025,0;-.8766,-.498,0;2.6178,2.4974,0;1.7583,4.0045,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;-1.7391,1.0162,0;1.747,2.9994,0;.0043,1.0087,0;.873,1.5041,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;3.9277,4.243,0;3.923,2.7436,0;2.6349,5.0025,0;-.8794,-.998,0;2.6166,1.9974,0;1.3274,4.2581,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;.4466,2.7564,0;
Duplicates	CHEMBL102802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102802.sdf