CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101481 (1566)

Formula C₁₆H₁₃N₃O

MW 263.3

InChIKey HYFLXRRZJNKZAW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

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 1.78

logP 2.9507

PSA 54.88

MR 77.0212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.27784

PM7_Total_Energy_ev -2993.67037

PM7_Electronic_Energy_ev -19988.75681

PM7_Dipole_Debye 1.14919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -1.761

PM7_COSMO_Area_square_ang 292.46

PM7_COSMO_Volue_cubic_ang 313.15

PM7_Electron_Affinity_ev 1.761

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -5.7015

PM7_Electronigativity_ev 5.7015

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 4.124743338408831

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

SMILES c1ccc(cc1)CNC(=O)c2ccc3cnccc3n2

Canonical_SMILES O=C(c1ccc2c(n1)ccnc2)NCc1ccccc1

InChI 1/C16H13N3O/c20-16(18-10-12-4-2-1-3-5-12)15-7-6-13-11-17-9-8-14(13)19-15/h1-9,11H,10H2,(H,18,20)/f/h18H

InChI_3D 1S/C16H13N3O/c20-16(18-10-12-4-2-1-3-5-12)15-7-6-13-11-17-9-8-14(13)19-15/h1-9,11H,10H2,(H,18,20)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,16,10,12,11,13,14,15,17,19,18,20/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;s4s10;d5s6;s8d11;s7;s14;s12;s9d10;s13d14;s15s16;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s19;/rC:4.3621,4.4907,0;4.3596,3.4907,0;3.5002,4.9978,0;-.8766,-.498,0;3.4864,2.9927,0;2.627,4.4999,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;2.6157,3.4948,0;-1.7391,1.0162,0;.0043,1.0087,0;.873,1.5041,0;1.747,2.9994,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;4.7964,4.7384,0;4.7917,3.239,0;3.5036,5.4978,0;-.8794,-.998,0;3.4852,2.4927,0;2.196,4.7535,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;1.9947,2.5651,0;1.4993,3.4338,0;.4466,2.7564,0;

Duplicates CHEMBL101481

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101481.sdf

Formula	C₁₆H₁₃N₃O
MW	263.3
InChIKey	HYFLXRRZJNKZAW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
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	1.78
logP	2.9507
PSA	54.88
MR	77.0212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.27784
PM7_Total_Energy_ev	-2993.67037
PM7_Electronic_Energy_ev	-19988.75681
PM7_Dipole_Debye	1.14919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-1.761
PM7_COSMO_Area_square_ang	292.46
PM7_COSMO_Volue_cubic_ang	313.15
PM7_Electron_Affinity_ev	1.761
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-5.7015
PM7_Electronigativity_ev	5.7015
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	4.124743338408831
OPENEYE_Name	~{N}-benzyl-1,6-naphthyridine-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2ccc3cnccc3n2
Canonical_SMILES	O=C(c1ccc2c(n1)ccnc2)NCc1ccccc1
InChI	1/C16H13N3O/c20-16(18-10-12-4-2-1-3-5-12)15-7-6-13-11-17-9-8-14(13)19-15/h1-9,11H,10H2,(H,18,20)/f/h18H
InChI_3D	1S/C16H13N3O/c20-16(18-10-12-4-2-1-3-5-12)15-7-6-13-11-17-9-8-14(13)19-15/h1-9,11H,10H2,(H,18,20)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,16,10,12,11,13,14,15,17,19,18,20/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;s4s10;d5s6;s8d11;s7;s14;s12;s9d10;s13d14;s15s16;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s19;/rC:4.3621,4.4907,0;4.3596,3.4907,0;3.5002,4.9978,0;-.8766,-.498,0;3.4864,2.9927,0;2.627,4.4999,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;2.6157,3.4948,0;-1.7391,1.0162,0;.0043,1.0087,0;.873,1.5041,0;1.747,2.9994,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;4.7964,4.7384,0;4.7917,3.239,0;3.5036,5.4978,0;-.8794,-.998,0;3.4852,2.4927,0;2.196,4.7535,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;1.9947,2.5651,0;1.4993,3.4338,0;.4466,2.7564,0;
Duplicates	CHEMBL101481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101481.sdf