CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102429_t1 (2580)

Formula C₁₆H₁₅N₃O

MW 265.31

InChIKey BEMRWFAUJDRLIY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

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 2.52

logP 2.6561

PSA 48.99

MR 82.0067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.22035

PM7_Total_Energy_ev -3021.00751

PM7_Electronic_Energy_ev -20824.75868

PM7_Dipole_Debye 6.48902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 295.71

PM7_COSMO_Volue_cubic_ang 317.77

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.579113590519415

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

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

Canonical_SMILES CN(c1ccc2c(n1)[nH]c(cc2=O)c1ccccc1)C

InChI 1/C16H15N3O/c1-19(2)15-9-8-12-14(20)10-13(17-16(12)18-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,17,18,20)/f/h17H

InChI_3D 1S/C16H15N3O/c1-19(2)15-9-8-12-14(20)10-13(17-16(12)18-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,17,18,20)

AuxInfo 1/1/N:15,16,1,2,3,5,6,4,7,8,10,9,12,11,14,13,17,18,19,20/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8s9;d8s10;d9;s7;;;s12s13;s13d14;s14s15s16;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;/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;-.8705,2.5063,0;-1.732,1.0038,0;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;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;-1.9833,1.436,0;-2.1643,.7525,0;-1.4808,.5715,0;2.614,2.0125,0;

Duplicates CHEMBL102429_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102429_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102429_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102429_t1.sdf

Formula	C₁₆H₁₅N₃O
MW	265.31
InChIKey	BEMRWFAUJDRLIY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
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	2.52
logP	2.6561
PSA	48.99
MR	82.0067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.22035
PM7_Total_Energy_ev	-3021.00751
PM7_Electronic_Energy_ev	-20824.75868
PM7_Dipole_Debye	6.48902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	295.71
PM7_COSMO_Volue_cubic_ang	317.77
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.579113590519415
OPENEYE_Name	7-(dimethylamino)-2-phenyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N(C)C
Canonical_SMILES	CN(c1ccc2c(n1)[nH]c(cc2=O)c1ccccc1)C
InChI	1/C16H15N3O/c1-19(2)15-9-8-12-14(20)10-13(17-16(12)18-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,17,18,20)/f/h17H
InChI_3D	1S/C16H15N3O/c1-19(2)15-9-8-12-14(20)10-13(17-16(12)18-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,17,18,20)
AuxInfo	1/1/N:15,16,1,2,3,5,6,4,7,8,10,9,12,11,14,13,17,18,19,20/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8s9;d8s10;d9;s7;;;s12s13;s13d14;s14s15s16;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;/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;-.8705,2.5063,0;-1.732,1.0038,0;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;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;-1.9833,1.436,0;-2.1643,.7525,0;-1.4808,.5715,0;2.614,2.0125,0;
Duplicates	CHEMBL102429_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102429_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102429_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102429_t1.sdf