CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28788_t1 (8403)

Formula C₉H₆NO₂

MW 160.15

InChIKey BHTNYVRPYQQOMJ-UCHLVXASNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.2337

PSA 53.09

MR 46.5917

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.48228

PM7_Total_Energy_ev -1964.0822

PM7_Electronic_Energy_ev -9732.38123

PM7_Dipole_Debye 9.65734

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.147

PM7_LUMO_Energy_ev 3.309

PM7_COSMO_Area_square_ang 178.28

PM7_COSMO_Volue_cubic_ang 179.6

PM7_Electron_Affinity_ev -3.309

PM7_Ionization_Energy_ev 3.147

PM7_Energy_Gap_ev 6.456

PM7_Global_Hardness_ev 3.228

PM7_Global_Softness_ev 0.3097893432465923

PM7_Chemical_Potential_ev 0.081

PM7_Electronigativity_ev -0.081

PM7_Back_Donation_Energy_ev -0.807

PM7_Electrophilicity_ev 0.0010162639405204461

OPENEYE_Name 4-oxo-1~{H}-quinolin-3-olate

SMILES c1ccc2c(c1)c(=O)c(c[nH]2)[O-]

Canonical_SMILES O=c1c(O)c[nH]c2c1cccc2

InChI 1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p-1/fC9H6NO2/h11h,10H/q-1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:18nCCCCCCCCCNO-OHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6s8;s5s7;s8;d9;s1;s2;s3;s4;s5;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;2.6125,1.5125,0;4.3437,-.5122,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.614,2.0125,0;

Duplicates ChEBI28788_t1;ChEBI57819

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t1.sdf

Formula	C₉H₆NO₂
MW	160.15
InChIKey	BHTNYVRPYQQOMJ-UCHLVXASNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.2337
PSA	53.09
MR	46.5917
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.48228
PM7_Total_Energy_ev	-1964.0822
PM7_Electronic_Energy_ev	-9732.38123
PM7_Dipole_Debye	9.65734
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.147
PM7_LUMO_Energy_ev	3.309
PM7_COSMO_Area_square_ang	178.28
PM7_COSMO_Volue_cubic_ang	179.6
PM7_Electron_Affinity_ev	-3.309
PM7_Ionization_Energy_ev	3.147
PM7_Energy_Gap_ev	6.456
PM7_Global_Hardness_ev	3.228
PM7_Global_Softness_ev	0.3097893432465923
PM7_Chemical_Potential_ev	0.081
PM7_Electronigativity_ev	-0.081
PM7_Back_Donation_Energy_ev	-0.807
PM7_Electrophilicity_ev	0.0010162639405204461
OPENEYE_Name	4-oxo-1~{H}-quinolin-3-olate
SMILES	c1ccc2c(c1)c(=O)c(c[nH]2)[O-]
Canonical_SMILES	O=c1c(O)c[nH]c2c1cccc2
InChI	1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p-1/fC9H6NO2/h11h,10H/q-1
InChI_3D	1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:18nCCCCCCCCCNO-OHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6s8;s5s7;s8;d9;s1;s2;s3;s4;s5;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;2.6125,1.5125,0;4.3437,-.5122,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.614,2.0125,0;
Duplicates	ChEBI28788_t1;ChEBI57819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28788_t1.sdf