CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19775 (7167)

Formula C₁₀H₆NO₂

MW 172.16

InChIKey LOAUVZALPPNFOQ-QRBRXIEZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.933

PSA 50.19

MR 48.7023

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.71604

PM7_Total_Energy_ev -2086.96531

PM7_Electronic_Energy_ev -10511.50928

PM7_Dipole_Debye 14.88499

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.011

PM7_LUMO_Energy_ev 1.947

PM7_COSMO_Area_square_ang 193.41

PM7_COSMO_Volue_cubic_ang 195.89

PM7_Electron_Affinity_ev -1.947

PM7_Ionization_Energy_ev 5.011

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -1.532

PM7_Electronigativity_ev 1.532

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 0.3373130209830411

OPENEYE_Name quinoline-2-carboxylate

SMILES c1ccc2c(c1)ccc(n2)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccc2c(n1)cccc2

InChI 1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1/fC10H6NO2/q-1

InChI_3D 1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:19nCCCCCCCCCCNO-OHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;s9;s8d9;s10;d10;s1;s2;s3;s4;s5;s6;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2168,.9922,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;

Duplicates ChEBI19775

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19775.sdf

Formula	C₁₀H₆NO₂
MW	172.16
InChIKey	LOAUVZALPPNFOQ-QRBRXIEZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.933
PSA	50.19
MR	48.7023
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.71604
PM7_Total_Energy_ev	-2086.96531
PM7_Electronic_Energy_ev	-10511.50928
PM7_Dipole_Debye	14.88499
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.011
PM7_LUMO_Energy_ev	1.947
PM7_COSMO_Area_square_ang	193.41
PM7_COSMO_Volue_cubic_ang	195.89
PM7_Electron_Affinity_ev	-1.947
PM7_Ionization_Energy_ev	5.011
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-1.532
PM7_Electronigativity_ev	1.532
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	0.3373130209830411
OPENEYE_Name	quinoline-2-carboxylate
SMILES	c1ccc2c(c1)ccc(n2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc2c(n1)cccc2
InChI	1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1/fC10H6NO2/q-1
InChI_3D	1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:19nCCCCCCCCCCNO-OHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;s9;s8d9;s10;d10;s1;s2;s3;s4;s5;s6;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2168,.9922,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;
Duplicates	ChEBI19775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19775.sdf