CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48486 (14016)

Formula C₁₅H₁₁NO₂

MW 237.26

InChIKey QHNANNHKHGSUND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.7327

PSA 42.35

MR 70.282

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.91741

PM7_Total_Energy_ev -2766.40753

PM7_Electronic_Energy_ev -17296.54866

PM7_Dipole_Debye 2.07853

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 259.76

PM7_COSMO_Volue_cubic_ang 278.41

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.325934946656258

OPENEYE_Name 2-phenoxyquinolin-6-ol

SMILES c1ccc(cc1)Oc2ccc3cc(ccc3n2)O

Canonical_SMILES Oc1ccc2c(c1)ccc(n2)Oc1ccccc1

InChI 1/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H

InChI_3D 1S/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H

AuxInfo 1/0/N:1,2,3,6,7,4,8,5,9,10,11,14,13,12,15,16,17,18/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d5;d4;;s4s10;s5d11;d6s7;s8d10;s9;s12d15;s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;4.3588,2.4968,0;;3.4848,1.0014,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-.8646,-1.0013,0;

Duplicates ChEBI48486

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48486.sdf

Formula	C₁₅H₁₁NO₂
MW	237.26
InChIKey	QHNANNHKHGSUND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.7327
PSA	42.35
MR	70.282
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.91741
PM7_Total_Energy_ev	-2766.40753
PM7_Electronic_Energy_ev	-17296.54866
PM7_Dipole_Debye	2.07853
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	259.76
PM7_COSMO_Volue_cubic_ang	278.41
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.325934946656258
OPENEYE_Name	2-phenoxyquinolin-6-ol
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)O
Canonical_SMILES	Oc1ccc2c(c1)ccc(n2)Oc1ccccc1
InChI	1/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H
InChI_3D	1S/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H
AuxInfo	1/0/N:1,2,3,6,7,4,8,5,9,10,11,14,13,12,15,16,17,18/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d5;d4;;s4s10;s5d11;d6s7;s8d10;s9;s12d15;s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;4.3588,2.4968,0;;3.4848,1.0014,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-.8646,-1.0013,0;
Duplicates	ChEBI48486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48486.sdf