CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28799_t0 (8413)

Formula C₉H₇NO₂

MW 161.16

InChIKey XFALURCRIGINGT-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 0.28

logP 1.646

PSA 53.35

MR 45.789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.985

PM7_Total_Energy_ev -1976.16962

PM7_Electronic_Energy_ev -9963.87726

PM7_Dipole_Debye 3.30503

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 179.83

PM7_COSMO_Volue_cubic_ang 180.74

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 3.2285269576379974

OPENEYE_Name quinoline-4,6-diol

SMILES c1cc(cc2c1nccc2O)O

Canonical_SMILES Oc1ccc2c(c1)c(O)ccn2

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

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

AuxInfo 1/1/N:2,1,3,5,4,8,6,7,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;;;d3;s4;s1s6;s2d4;s3d6;s5d7;s8;s9;s1;s2;s3;s4;s5;s11;s12;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;2.6125,1.5125,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;-.8646,-1.0013,0;3.0299,-1.7577,0;

Duplicates ChEBI28799_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t0.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	XFALURCRIGINGT-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	0.28
logP	1.646
PSA	53.35
MR	45.789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.985
PM7_Total_Energy_ev	-1976.16962
PM7_Electronic_Energy_ev	-9963.87726
PM7_Dipole_Debye	3.30503
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	179.83
PM7_COSMO_Volue_cubic_ang	180.74
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	3.2285269576379974
OPENEYE_Name	quinoline-4,6-diol
SMILES	c1cc(cc2c1nccc2O)O
Canonical_SMILES	Oc1ccc2c(c1)c(O)ccn2
InChI	1/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)/f/h12H
InChI_3D	1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:2,1,3,5,4,8,6,7,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;;;d3;s4;s1s6;s2d4;s3d6;s5d7;s8;s9;s1;s2;s3;s4;s5;s11;s12;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;2.6125,1.5125,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;-.8646,-1.0013,0;3.0299,-1.7577,0;
Duplicates	ChEBI28799_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t0.sdf