CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198813 (2541750)

Formula C₁₄H₁₇N₃O₂

MW 259.31

InChIKey JCXQWOPXWYYXSO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.2959

PSA 56.41

MR 76.6732

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.35118

PM7_Total_Energy_ev -3098.08601

PM7_Electronic_Energy_ev -21140.35776

PM7_Dipole_Debye 8.81245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 287.01

PM7_COSMO_Volue_cubic_ang 314.12

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.367384780445329

OPENEYE_Name 7-(dimethylamino)-~{N},~{N}-dimethyl-4-oxo-1~{H}-quinoline-3-carboxamide

SMILES c1cc(cc2c1c(=O)c(c[nH]2)C(=O)N(C)C)N(C)C

Canonical_SMILES CN(c1ccc2c(c1)[nH]cc(c2=O)C(=O)N(C)C)C

InChI 1/C14H17N3O2/c1-16(2)9-5-6-10-12(7-9)15-8-11(13(10)18)14(19)17(3)4/h5-8H,1-4H3,(H,15,18)/f/h15H

InChI_3D 1S/C14H17N3O2/c1-16(2)9-5-6-10-12(7-9)15-8-11(13(10)18)14(19)17(3)4/h5-8H,1-4H3,(H,15,18)

AuxInfo 1/1/N:11,12,13,14,2,1,3,7,6,4,9,5,8,10,15,16,17,18,19/E:(1,2)(3,4)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;d7s8;s9;;;;;s5s7;s6s11s12;s10s13s14;d8;d10;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.9911,-.8908,0;-.8705,2.5063,0;-1.732,1.0038,0;5.8655,.6043,0;6.7231,-.9005,0;2.6125,1.5125,0;-.8675,1.5063,0;5.8599,-.3957,0;2.5983,-1.5053,0;4.9855,-1.8908,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9191,1.2491,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-1.9833,1.436,0;-1.4808,.5715,0;-2.1643,.7525,0;5.3655,.6071,0;6.3655,.6015,0;5.8683,1.1043,0;6.9756,-.4689,0;6.4707,-1.3321,0;7.1547,-1.1529,0;2.614,2.0125,0;

Duplicates CHEMBL5198813

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198813.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198813.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198813.sdf

Formula	C₁₄H₁₇N₃O₂
MW	259.31
InChIKey	JCXQWOPXWYYXSO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.2959
PSA	56.41
MR	76.6732
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.35118
PM7_Total_Energy_ev	-3098.08601
PM7_Electronic_Energy_ev	-21140.35776
PM7_Dipole_Debye	8.81245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	287.01
PM7_COSMO_Volue_cubic_ang	314.12
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.367384780445329
OPENEYE_Name	7-(dimethylamino)-~{N},~{N}-dimethyl-4-oxo-1~{H}-quinoline-3-carboxamide
SMILES	c1cc(cc2c1c(=O)c(c[nH]2)C(=O)N(C)C)N(C)C
Canonical_SMILES	CN(c1ccc2c(c1)[nH]cc(c2=O)C(=O)N(C)C)C
InChI	1/C14H17N3O2/c1-16(2)9-5-6-10-12(7-9)15-8-11(13(10)18)14(19)17(3)4/h5-8H,1-4H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H17N3O2/c1-16(2)9-5-6-10-12(7-9)15-8-11(13(10)18)14(19)17(3)4/h5-8H,1-4H3,(H,15,18)
AuxInfo	1/1/N:11,12,13,14,2,1,3,7,6,4,9,5,8,10,15,16,17,18,19/E:(1,2)(3,4)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;d7s8;s9;;;;;s5s7;s6s11s12;s10s13s14;d8;d10;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.9911,-.8908,0;-.8705,2.5063,0;-1.732,1.0038,0;5.8655,.6043,0;6.7231,-.9005,0;2.6125,1.5125,0;-.8675,1.5063,0;5.8599,-.3957,0;2.5983,-1.5053,0;4.9855,-1.8908,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9191,1.2491,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-1.9833,1.436,0;-1.4808,.5715,0;-2.1643,.7525,0;5.3655,.6071,0;6.3655,.6015,0;5.8683,1.1043,0;6.9756,-.4689,0;6.4707,-1.3321,0;7.1547,-1.1529,0;2.614,2.0125,0;
Duplicates	CHEMBL5198813
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198813.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198813.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198813.sdf