CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183719 (98500)

Formula C₁₄H₁₄N₂O₂

MW 242.28

InChIKey PAGJVESBFMSENG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.6451

PSA 42.43

MR 72.1405

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.63136

PM7_Total_Energy_ev -2870.75464

PM7_Electronic_Energy_ev -18789.43449

PM7_Dipole_Debye 2.78441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 259.37

PM7_COSMO_Volue_cubic_ang 285.34

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.5220383916259244

OPENEYE_Name morpholino(6-quinolyl)methanone

SMILES c1cc2cc(ccc2nc1)C(=O)N3CCOCC3

Canonical_SMILES O=C(c1ccc2c(c1)cccn2)N1CCOCC1

InChI 1/C14H14N2O2/c17-14(16-6-8-18-9-7-16)12-3-4-13-11(10-12)2-1-5-15-13/h1-5,10H,6-9H2

InChI_3D 1S/C14H14N2O2/c17-14(16-6-8-18-9-7-16)12-3-4-13-11(10-12)2-1-5-15-13/h1-5,10H,6-9H2

AuxInfo 1/0/N:1,2,3,4,6,11,12,13,14,5,7,8,9,10,15,16,17,18/E:(6,7)(8,9)/rA:32nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2s5;s3d5;s4d7;s8;;;s11;s12;d6s9;s10s11s12;d10;s13s14;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;-1.5143,-.8772,0;-.6446,-2.3734,0;-2.3796,-2.376,0;-.6431,-3.3786,0;-2.3781,-3.3812,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-2.381,-.3785,0;-1.5098,-3.8876,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-.4752,-1.903,0;-.152,-2.4591,0;-2.8719,-2.4631,0;-2.5504,-1.9061,0;-.151,-3.2901,0;-.4695,-3.8476,0;-2.5503,-3.8506,0;-2.8704,-3.2941,0;

Duplicates ChEBI183719

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183719.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183719.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183719.sdf

Formula	C₁₄H₁₄N₂O₂
MW	242.28
InChIKey	PAGJVESBFMSENG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.6451
PSA	42.43
MR	72.1405
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.63136
PM7_Total_Energy_ev	-2870.75464
PM7_Electronic_Energy_ev	-18789.43449
PM7_Dipole_Debye	2.78441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	259.37
PM7_COSMO_Volue_cubic_ang	285.34
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.5220383916259244
OPENEYE_Name	morpholino(6-quinolyl)methanone
SMILES	c1cc2cc(ccc2nc1)C(=O)N3CCOCC3
Canonical_SMILES	O=C(c1ccc2c(c1)cccn2)N1CCOCC1
InChI	1/C14H14N2O2/c17-14(16-6-8-18-9-7-16)12-3-4-13-11(10-12)2-1-5-15-13/h1-5,10H,6-9H2
InChI_3D	1S/C14H14N2O2/c17-14(16-6-8-18-9-7-16)12-3-4-13-11(10-12)2-1-5-15-13/h1-5,10H,6-9H2
AuxInfo	1/0/N:1,2,3,4,6,11,12,13,14,5,7,8,9,10,15,16,17,18/E:(6,7)(8,9)/rA:32nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2s5;s3d5;s4d7;s8;;;s11;s12;d6s9;s10s11s12;d10;s13s14;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;-1.5143,-.8772,0;-.6446,-2.3734,0;-2.3796,-2.376,0;-.6431,-3.3786,0;-2.3781,-3.3812,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-2.381,-.3785,0;-1.5098,-3.8876,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-.4752,-1.903,0;-.152,-2.4591,0;-2.8719,-2.4631,0;-2.5504,-1.9061,0;-.151,-3.2901,0;-.4695,-3.8476,0;-2.5503,-3.8506,0;-2.8704,-3.2941,0;
Duplicates	ChEBI183719
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183719.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183719.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183719.sdf