CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48490_t0 (14020)

Formula C₉H₇NO₂

MW 161.16

InChIKey AQLYZDRHNHZHIS-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.646

PSA 53.35

MR 45.789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.19771

PM7_Total_Energy_ev -1976.01021

PM7_Electronic_Energy_ev -9862.54519

PM7_Dipole_Debye 4.57124

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 180.97

PM7_COSMO_Volue_cubic_ang 181.87

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.4278162446155855

OPENEYE_Name quinoline-2,6-diol

SMILES c1cc(nc2c1cc(cc2)O)O

Canonical_SMILES Oc1ccc2c(c1)ccc(n2)O

InChI 1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h12H

InChI_3D 1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)

AuxInfo 1/1/N:1,3,2,4,5,6,8,7,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:;d2;d1;;s1s5;s2d6;s3d5;s4;s7d9;s8;s9;s1;s2;s3;s4;s5;s11;s12;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-.8646,-1.0013,0;4.3561,1.9968,0;

Duplicates ChEBI48490_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t0.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	AQLYZDRHNHZHIS-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.646
PSA	53.35
MR	45.789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.19771
PM7_Total_Energy_ev	-1976.01021
PM7_Electronic_Energy_ev	-9862.54519
PM7_Dipole_Debye	4.57124
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	180.97
PM7_COSMO_Volue_cubic_ang	181.87
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.4278162446155855
OPENEYE_Name	quinoline-2,6-diol
SMILES	c1cc(nc2c1cc(cc2)O)O
Canonical_SMILES	Oc1ccc2c(c1)ccc(n2)O
InChI	1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h12H
InChI_3D	1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,3,2,4,5,6,8,7,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:;d2;d1;;s1s5;s2d6;s3d5;s4;s7d9;s8;s9;s1;s2;s3;s4;s5;s11;s12;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-.8646,-1.0013,0;4.3561,1.9968,0;
Duplicates	ChEBI48490_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t0.sdf