CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48994 (14147)

Formula C₉H₇NO

MW 145.16

InChIKey OVYWMEWYEJLIER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.9404

PSA 33.12

MR 43.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.42842

PM7_Total_Energy_ev -1680.74895

PM7_Electronic_Energy_ev -8336.96181

PM7_Dipole_Debye 3.04376

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 171.23

PM7_COSMO_Volue_cubic_ang 170.88

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.3511746748326807

OPENEYE_Name quinolin-6-ol

SMILES c1cc2cc(ccc2nc1)O

Canonical_SMILES Oc1ccc2c(c1)cccn2

InChI 1/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H

InChI_3D 1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H

AuxInfo 1/0/N:1,2,4,3,6,5,7,9,8,10,11/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;;d3;;s1;s2s5;s3d7;s4d5;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;;2.6125,1.5125,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-.8646,-1.0013,0;

Duplicates ChEBI48994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48994.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	OVYWMEWYEJLIER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.9404
PSA	33.12
MR	43.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.42842
PM7_Total_Energy_ev	-1680.74895
PM7_Electronic_Energy_ev	-8336.96181
PM7_Dipole_Debye	3.04376
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	171.23
PM7_COSMO_Volue_cubic_ang	170.88
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.3511746748326807
OPENEYE_Name	quinolin-6-ol
SMILES	c1cc2cc(ccc2nc1)O
Canonical_SMILES	Oc1ccc2c(c1)cccn2
InChI	1/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H
InChI_3D	1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H
AuxInfo	1/0/N:1,2,4,3,6,5,7,9,8,10,11/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;;d3;;s1;s2s5;s3d7;s4d5;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;;2.6125,1.5125,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-.8646,-1.0013,0;
Duplicates	ChEBI48994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48994.sdf