CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102178_t1 (2338)

Formula C₁₉H₁₉N₃O

MW 305.38

InChIKey OEGQXIGPVPYBKC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.6454

PSA 48.99

MR 97.2487

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.70676

PM7_Total_Energy_ev -3443.7984

PM7_Electronic_Energy_ev -25973.97271

PM7_Dipole_Debye 6.10453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 333.58

PM7_COSMO_Volue_cubic_ang 368.81

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.6582218371425004

OPENEYE_Name 2-phenyl-7-(1-piperidyl)-1~{H}-1,8-naphthyridin-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N4CCCCC4

Canonical_SMILES O=c1cc([nH]c2c1ccc(n2)N1CCCCC1)c1ccccc1

InChI 1/C19H19N3O/c23-17-13-16(14-7-3-1-4-8-14)20-19-15(17)9-10-18(21-19)22-11-5-2-6-12-22/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,20,21,23)/f/h20H

InChI_3D 1S/C19H19N3O/c23-17-13-16(14-7-3-1-4-8-14)20-19-15(17)9-10-18(21-19)22-11-5-2-6-12-22/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,20,21,23)

AuxInfo 1/1/N:1,15,2,3,16,17,5,6,4,7,18,19,8,10,9,12,11,14,13,20,21,22,23/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8s9;d8s10;d9;s7;;s15;s15;s16;s17;s12s13;s13d14;s14s18s19;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;-2.6115,2.5064,0;-1.7484,3.0115,0;-2.6115,1.5063,0;-.8764,2.5114,0;-1.7395,1.0063,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;2.5983,-1.5053,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-3.1038,2.4186,0;-2.7844,2.9755,0;-2.0717,3.3929,0;-1.4285,3.3957,0;-2.7815,1.0362,0;-3.104,1.5927,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;2.614,2.0125,0;

Duplicates CHEMBL102178_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102178_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102178_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102178_t1.sdf

Formula	C₁₉H₁₉N₃O
MW	305.38
InChIKey	OEGQXIGPVPYBKC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.6454
PSA	48.99
MR	97.2487
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.70676
PM7_Total_Energy_ev	-3443.7984
PM7_Electronic_Energy_ev	-25973.97271
PM7_Dipole_Debye	6.10453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	333.58
PM7_COSMO_Volue_cubic_ang	368.81
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.6582218371425004
OPENEYE_Name	2-phenyl-7-(1-piperidyl)-1~{H}-1,8-naphthyridin-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N4CCCCC4
Canonical_SMILES	O=c1cc([nH]c2c1ccc(n2)N1CCCCC1)c1ccccc1
InChI	1/C19H19N3O/c23-17-13-16(14-7-3-1-4-8-14)20-19-15(17)9-10-18(21-19)22-11-5-2-6-12-22/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,20,21,23)/f/h20H
InChI_3D	1S/C19H19N3O/c23-17-13-16(14-7-3-1-4-8-14)20-19-15(17)9-10-18(21-19)22-11-5-2-6-12-22/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,20,21,23)
AuxInfo	1/1/N:1,15,2,3,16,17,5,6,4,7,18,19,8,10,9,12,11,14,13,20,21,22,23/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8s9;d8s10;d9;s7;;s15;s15;s16;s17;s12s13;s13d14;s14s18s19;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;-2.6115,2.5064,0;-1.7484,3.0115,0;-2.6115,1.5063,0;-.8764,2.5114,0;-1.7395,1.0063,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;2.5983,-1.5053,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-3.1038,2.4186,0;-2.7844,2.9755,0;-2.0717,3.3929,0;-1.4285,3.3957,0;-2.7815,1.0362,0;-3.104,1.5927,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;2.614,2.0125,0;
Duplicates	CHEMBL102178_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102178_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102178_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102178_t1.sdf