CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02428 (2698)

Formula C₁₀H₇NO₂

MW 173.17

InChIKey LOAUVZALPPNFOQ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 1.933

PSA 50.19

MR 48.7023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.96242

PM7_Total_Energy_ev -2098.91088

PM7_Electronic_Energy_ev -10822.5256

PM7_Dipole_Debye 3.44586

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 194.78

PM7_COSMO_Volue_cubic_ang 196.8

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -5.54

PM7_Electronigativity_ev 5.54

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.8479939819458373

OPENEYE_Name quinoline-2-carboxylic acid

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)/f/h12H

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:1,2,3,5,4,6,7,8,9,10,11,13,12/rA:20nCCCCCCCCCCNOOHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;s9;s8d9;d10;s10;s1;s2;s3;s4;s5;s6;s13;/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;5.2168,.9922,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;4.7932,2.7444,0;

Duplicates DB02428

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02428.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02428.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02428.sdf

Formula	C₁₀H₇NO₂
MW	173.17
InChIKey	LOAUVZALPPNFOQ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	1.933
PSA	50.19
MR	48.7023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.96242
PM7_Total_Energy_ev	-2098.91088
PM7_Electronic_Energy_ev	-10822.5256
PM7_Dipole_Debye	3.44586
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	194.78
PM7_COSMO_Volue_cubic_ang	196.8
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-5.54
PM7_Electronigativity_ev	5.54
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.8479939819458373
OPENEYE_Name	quinoline-2-carboxylic acid
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)/f/h12H
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:1,2,3,5,4,6,7,8,9,10,11,13,12/rA:20nCCCCCCCCCCNOOHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;s9;s8d9;d10;s10;s1;s2;s3;s4;s5;s6;s13;/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;5.2168,.9922,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;4.7932,2.7444,0;
Duplicates	DB02428
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02428.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02428.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02428.sdf