CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196267 (2539033)

Formula C₁₄H₁₇N₃O₂

MW 259.31

InChIKey IDZOONHTTCONLB-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 -32.27788

PM7_Total_Energy_ev -3097.86289

PM7_Electronic_Energy_ev -21256.78418

PM7_Dipole_Debye 7.38176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.801

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 287

PM7_COSMO_Volue_cubic_ang 313.45

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 7.801

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -4.145

PM7_Electronigativity_ev 4.145

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 2.349702543763676

OPENEYE_Name 6-(dimethylamino)-~{N},~{N}-dimethyl-4-oxo-1~{H}-quinoline-3-carboxamide

SMILES c1cc(cc2c1[nH]cc(c2=O)C(=O)N(C)C)N(C)C

Canonical_SMILES CN(c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N(C)C)C

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

InChI_3D 1S/C14H17N3O2/c1-16(2)9-5-6-12-10(7-9)13(18)11(8-15-12)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;;s3;s1d4;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:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.8638,-1.5013,0;-1.732,-.0025,0;5.2181,.983,0;6.0757,-.5219,0;2.6125,1.5125,0;-.8653,-.5013,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.8631,-2.0013,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;4.7181,.9858,0;5.7181,.9802,0;5.2209,1.483,0;6.3282,-.0903,0;5.8233,-.9535,0;6.5073,-.7743,0;2.614,2.0125,0;

Duplicates CHEMBL5196267

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196267.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196267.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196267.sdf

Formula	C₁₄H₁₇N₃O₂
MW	259.31
InChIKey	IDZOONHTTCONLB-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	-32.27788
PM7_Total_Energy_ev	-3097.86289
PM7_Electronic_Energy_ev	-21256.78418
PM7_Dipole_Debye	7.38176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.801
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	287
PM7_COSMO_Volue_cubic_ang	313.45
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	7.801
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-4.145
PM7_Electronigativity_ev	4.145
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	2.349702543763676
OPENEYE_Name	6-(dimethylamino)-~{N},~{N}-dimethyl-4-oxo-1~{H}-quinoline-3-carboxamide
SMILES	c1cc(cc2c1[nH]cc(c2=O)C(=O)N(C)C)N(C)C
Canonical_SMILES	CN(c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N(C)C)C
InChI	1/C14H17N3O2/c1-16(2)9-5-6-12-10(7-9)13(18)11(8-15-12)14(19)17(3)4/h5-8H,1-4H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H17N3O2/c1-16(2)9-5-6-12-10(7-9)13(18)11(8-15-12)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;;s3;s1d4;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:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.8638,-1.5013,0;-1.732,-.0025,0;5.2181,.983,0;6.0757,-.5219,0;2.6125,1.5125,0;-.8653,-.5013,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.8631,-2.0013,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;4.7181,.9858,0;5.7181,.9802,0;5.2209,1.483,0;6.3282,-.0903,0;5.8233,-.9535,0;6.5073,-.7743,0;2.614,2.0125,0;
Duplicates	CHEMBL5196267
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196267.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196267.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196267.sdf