CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104998_t0 (5198)

Formula C₁₇H₁₅N₃O₂

MW 293.32

InChIKey JYIITCYTXQXDCX-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.3422

PSA 75.11

MR 86.2757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.90892

PM7_Total_Energy_ev -3439.43829

PM7_Electronic_Energy_ev -23516.4342

PM7_Dipole_Debye 6.4649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 320.8

PM7_COSMO_Volue_cubic_ang 340.73

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.2076928205128206

OPENEYE_Name ~{N}-[4-(4-hydroxy-7-methyl-1,8-naphthyridin-2-yl)phenyl]acetamide

SMILES c1cc(nc2c1c(cc(n2)c3ccc(cc3)NC(=O)C)O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)c1cc(O)c2c(n1)nc(cc2)C

InChI 1/C17H15N3O2/c1-10-3-8-14-16(22)9-15(20-17(14)18-10)12-4-6-13(7-5-12)19-11(2)21/h3-9H,1-2H3,(H,19,21)(H,18,20,22)/f/h19,22H

InChI_3D 1S/C17H15N3O2/c1-10-3-8-14-16(22)9-15(20-17(14)18-10)12-4-6-13(7-5-12)19-11(2)21/h3-9H,1-2H3,(H,19,21)(H,18,20,22)

AuxInfo 1/1/N:16,17,6,2,3,4,5,1,7,13,15,9,10,8,12,11,14,19,20,18,21,22/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;d7s8;s7s9;s6;d8;;s13;s15;d12s14;d13s14;s10s15;d15;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s20;s22;/rC:.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9948,0;6.0886,1.4876,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;6.9739,3.988,0;-.8675,1.5063,0;7.8426,4.4834,0;2.6125,1.5125,0;.8707,1.5185,0;6.9686,2.988,0;6.1105,4.4926,0;2.5983,-1.5053,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4947,0;6.5195,1.234,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;7.5949,4.9177,0;8.0903,4.0491,0;8.2769,4.7311,0;7.4002,2.7357,0;3.0299,-1.7577,0;

Duplicates CHEMBL104998_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104998_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104998_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104998_t0.sdf

Formula	C₁₇H₁₅N₃O₂
MW	293.32
InChIKey	JYIITCYTXQXDCX-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.3422
PSA	75.11
MR	86.2757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.90892
PM7_Total_Energy_ev	-3439.43829
PM7_Electronic_Energy_ev	-23516.4342
PM7_Dipole_Debye	6.4649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	320.8
PM7_COSMO_Volue_cubic_ang	340.73
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.2076928205128206
OPENEYE_Name	~{N}-[4-(4-hydroxy-7-methyl-1,8-naphthyridin-2-yl)phenyl]acetamide
SMILES	c1cc(nc2c1c(cc(n2)c3ccc(cc3)NC(=O)C)O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)c1cc(O)c2c(n1)nc(cc2)C
InChI	1/C17H15N3O2/c1-10-3-8-14-16(22)9-15(20-17(14)18-10)12-4-6-13(7-5-12)19-11(2)21/h3-9H,1-2H3,(H,19,21)(H,18,20,22)/f/h19,22H
InChI_3D	1S/C17H15N3O2/c1-10-3-8-14-16(22)9-15(20-17(14)18-10)12-4-6-13(7-5-12)19-11(2)21/h3-9H,1-2H3,(H,19,21)(H,18,20,22)
AuxInfo	1/1/N:16,17,6,2,3,4,5,1,7,13,15,9,10,8,12,11,14,19,20,18,21,22/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;d7s8;s7s9;s6;d8;;s13;s15;d12s14;d13s14;s10s15;d15;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s20;s22;/rC:.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9948,0;6.0886,1.4876,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;6.9739,3.988,0;-.8675,1.5063,0;7.8426,4.4834,0;2.6125,1.5125,0;.8707,1.5185,0;6.9686,2.988,0;6.1105,4.4926,0;2.5983,-1.5053,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4947,0;6.5195,1.234,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;7.5949,4.9177,0;8.0903,4.0491,0;8.2769,4.7311,0;7.4002,2.7357,0;3.0299,-1.7577,0;
Duplicates	CHEMBL104998_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104998_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104998_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104998_t0.sdf