CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48993 (14146)

Formula C₉H₇NO

MW 145.16

InChIKey GYESAYHWISMZOK-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 9.72975

PM7_Total_Energy_ev -1680.776

PM7_Electronic_Energy_ev -8417.48993

PM7_Dipole_Debye 2.70819

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 170.29

PM7_COSMO_Volue_cubic_ang 170.36

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 3.0930495714105635

OPENEYE_Name quinolin-5-ol

SMILES c1cc2c(cccn2)c(c1)O

Canonical_SMILES Oc1cccc2c1cccn2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:18nCCCCCCCCCNOHHHHHHH/rB:;d2;d1;s1;s2;s3;s4d7;d5s7;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;/rC:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;2.6125,1.5125,0;.8718,-1.4993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;1.305,-1.7488,0;

Duplicates ChEBI48993

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48993.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	GYESAYHWISMZOK-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	9.72975
PM7_Total_Energy_ev	-1680.776
PM7_Electronic_Energy_ev	-8417.48993
PM7_Dipole_Debye	2.70819
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	170.29
PM7_COSMO_Volue_cubic_ang	170.36
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	3.0930495714105635
OPENEYE_Name	quinolin-5-ol
SMILES	c1cc2c(cccn2)c(c1)O
Canonical_SMILES	Oc1cccc2c1cccn2
InChI	1/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H
InChI_3D	1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:18nCCCCCCCCCNOHHHHHHH/rB:;d2;d1;s1;s2;s3;s4d7;d5s7;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;/rC:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;2.6125,1.5125,0;.8718,-1.4993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;1.305,-1.7488,0;
Duplicates	ChEBI48993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48993.sdf