CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28883_t0 (8471)

Formula C₉H₇NO₂

MW 161.16

InChIKey PYELIMVFIITPER-WXRBYKJCNA-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 0.28

logP 1.646

PSA 53.35

MR 45.789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.35891

PM7_Total_Energy_ev -1976.00986

PM7_Electronic_Energy_ev -10022.2193

PM7_Dipole_Debye 2.42139

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 179.21

PM7_COSMO_Volue_cubic_ang 181.08

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.0051640321326767

OPENEYE_Name quinoline-4,8-diol

SMILES c1cc2c(c(c1)O)nccc2O

Canonical_SMILES Oc1cccc2c1nccc2O

InChI 1/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)/f/h11H

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

AuxInfo 1/1/N:1,2,3,4,5,6,9,8,7,10,12,11/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;;d4;s2;s6;d3s7;s4d6;s5d7;s8;s9;s1;s2;s3;s4;s5;s11;s12;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;.8707,2.5185,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;3.9191,1.2491,0;.4377,2.7685,0;3.0299,-1.7577,0;

Duplicates ChEBI28883_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28883_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28883_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28883_t0.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	PYELIMVFIITPER-WXRBYKJCNA-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	0.28
logP	1.646
PSA	53.35
MR	45.789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.35891
PM7_Total_Energy_ev	-1976.00986
PM7_Electronic_Energy_ev	-10022.2193
PM7_Dipole_Debye	2.42139
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	179.21
PM7_COSMO_Volue_cubic_ang	181.08
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.0051640321326767
OPENEYE_Name	quinoline-4,8-diol
SMILES	c1cc2c(c(c1)O)nccc2O
Canonical_SMILES	Oc1cccc2c1nccc2O
InChI	1/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)/f/h11H
InChI_3D	1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,9,8,7,10,12,11/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;;d4;s2;s6;d3s7;s4d6;s5d7;s8;s9;s1;s2;s3;s4;s5;s11;s12;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;.8707,2.5185,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;3.9191,1.2491,0;.4377,2.7685,0;3.0299,-1.7577,0;
Duplicates	ChEBI28883_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28883_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28883_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28883_t0.sdf